Diff of the two buildlogs: -- --- b1/build.log 2025-03-15 21:42:33.572043206 +0000 +++ b2/build.log 2025-03-15 22:54:36.870940094 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Mar 15 07:15:05 -12 2025 -I: pbuilder-time-stamp: 1742066105 +I: Current time: Sat Apr 18 18:06:27 +14 2026 +I: pbuilder-time-stamp: 1776485187 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,52 +34,84 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3107206/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Apr 18 04:06 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='1f00d238fc3048a99428e30c29f67340' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3107206' - PS1='# ' - PS2='> ' + INVOCATION_ID=7d9c63c7ea3f46f6964c28696e652a15 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=4185904 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.ruXXIyID/pbuilderrc_qKQ7 --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.ruXXIyID/b1 --logfile b1/build.log gromacs_2025.1-1.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.ruXXIyID/pbuilderrc_zPhU --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.ruXXIyID/b2 --logfile b2/build.log gromacs_2025.1-1.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.1.0-32-cloud-arm64 #1 SMP Debian 6.1.129-1 (2025-03-06) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-32-cloud-arm64 #1 SMP Debian 6.1.129-1 (2025-03-06) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3107206/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -536,7 +568,7 @@ Get: 339 http://deb.debian.org/debian trixie/main arm64 texlive-latex-recommended all 2024.20250114-1 [8760 kB] Get: 340 http://deb.debian.org/debian trixie/main arm64 texlive-pictures all 2024.20250114-1 [17.1 MB] Get: 341 http://deb.debian.org/debian trixie/main arm64 texlive-latex-extra all 2024.20250114-1 [24.7 MB] -Fetched 368 MB in 4s (87.8 MB/s) +Fetched 368 MB in 3s (139 MB/s) Preconfiguring packages ... Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19917 files and directories currently installed.) @@ -1635,8 +1667,8 @@ Setting up tzdata (2025a-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Mar 15 19:17:36 UTC 2025. -Universal Time is now: Sat Mar 15 19:17:36 UTC 2025. +Local time is now: Sat Apr 18 04:08:22 UTC 2026. +Universal Time is now: Sat Apr 18 04:08:22 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:arm64 (1:1.1.8-1+b2) ... @@ -1963,7 +1995,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.1-1_source.changes +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.1-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.1-1 dpkg-buildpackage: info: source distribution unstable @@ -2189,8 +2225,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (77.1s) --- Generating done (3.0s) +-- Configuring done (35.0s) +-- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2410,8 +2446,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (54.1s) --- Generating done (1.6s) +-- Configuring done (27.6s) +-- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2649,8 +2685,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (61.8s) --- Generating done (1.7s) +-- Configuring done (34.6s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2884,8 +2920,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (69.1s) --- Generating done (2.3s) +-- Configuring done (35.5s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/mpi-dp touch configure-stamp dh_testdir @@ -2896,178 +2932,170 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp -[ 2%] Built target release-version-info -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include 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CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 2%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/alltoall.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 2%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_protocol.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_send_recv.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/bcast.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_wait.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 2%] Built target internal_rpc_xdr -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/collective.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp +[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 2%] Built target energyanalysis -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 6%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp -[ 6%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 6%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 6%] Built target scanner -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 6%] Built target linearalgebra +[ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -3075,33 +3103,57 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 6%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 6%] Built target scanner +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 10%] Built target pulling -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake 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directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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'/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/computeglobalselement.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp +[ 10%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp @@ -3158,8 +3194,6 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 14%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp @@ -3168,6 +3202,8 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 14%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -3924,11 +3960,11 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include 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src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/baseversion-gen.cpp @@ -4002,56 +4038,56 @@ /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/share/template /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/share/template /build/reproducible-path/gromacs-2025.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/share/template /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/share/template /build/reproducible-path/gromacs-2025.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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+cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp -[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem 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CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp @@ -4080,13 +4116,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -4106,175 +4142,169 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis 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PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp -[ 0%] Built target release-version-info -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c 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src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" cd 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-cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/alltoall.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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&& /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/group.cpp +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_init.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/topology.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/type.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp +[ 0%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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/build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp -[ 4%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 4%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 4%] Built target scanner -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend @@ -4284,83 +4314,89 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 4%] Built target scanner +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 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/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF 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-DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 4%] Built target options cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 6%] Built target options +[ 6%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator 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CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp @@ -4369,12 +4405,12 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 12%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src 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CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp @@ -5132,12 +5168,12 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/baseversion-gen.cpp @@ -5214,36 +5250,36 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp @@ -5274,17 +5310,17 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -5307,118 +5343,117 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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'/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs 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/build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering 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'/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 0%] Built target 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/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 5%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +[ 1%] Built target scanner +[ 3%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 3%] Built target linearalgebra +[ 5%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 5%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 5%] Built target energyanalysis -[ 5%] Built target options -[ 5%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 7%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 7%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 7%] Built target colvars_objlib [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -5426,6 +5461,7 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 8%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -5450,39 +5486,39 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 61%] Built target gmxapi -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 61%] Built target gmxapi [ 62%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -[ 62%] Built target argon-forces-integration make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 62%] Built target methane-water-integration +[ 62%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5539,65 +5575,83 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 64%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o 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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 64%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 64%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" @@ -5605,15 +5659,15 @@ /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target utility-mpi-test +[ 64%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5621,13 +5675,17 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestdata.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target testutils-mpi-test +[ 64%] Built target nblib_test_infrastructure /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5642,34 +5700,32 @@ /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target mdrun_test_infrastructure +[ 64%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/refdata_tests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target nblib_test_infrastructure +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -5677,8 +5733,15 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 64%] Built target plumed_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5686,14 +5749,13 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target plumed_applied_forces-test +[ 64%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target density_fitting_applied_forces-test +[ 64%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -5712,31 +5781,30 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp -cd 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +[ 64%] Built target plumed_md-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target colvars_applied_forces-test +[ 64%] Built target applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" @@ -5744,19 +5812,11 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target plumed_md-test +[ 64%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -5764,9 +5824,8 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -5774,12 +5833,11 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -5787,26 +5845,25 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target testutils-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settle.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target qmmm_applied_forces-test +[ 65%] Built target nbnxm-gpu-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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--verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestdata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 66%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -5815,15 +5872,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask32.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/simulationsignal.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 65%] Built target nnpot_applied_forces-test +[ 66%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests 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/build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevin.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask64.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target domdec-test +[ 67%] Built target domdec-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" @@ -5857,10 +5921,19 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/arrayrefwithpadding.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/devicetransfers.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/mdgpugraph.cpp +[ 67%] Built target fft-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -5868,45 +5941,40 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target fft-test +[ 67%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" 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"CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/accessor_policy.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/boxmatrix.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target mdrunutility-test-shared +[ 70%] Built target mdlib-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -5914,29 +5982,23 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extents.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp cd 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target nbnxm-test +[ 70%] Built target nbnxm-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extensions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/parrinellorahman.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target listed_forces-test +[ 70%] Built target listed_forces-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -5957,11 +6020,24 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 67%] Built target awh-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp +[ 70%] Built target hardware-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -5969,20 +6045,14 @@ 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/gausstransform.cpp +cd 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 67%] Built target hardware-test +[ 71%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -5990,15 +6060,13 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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"CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 69%] Built target onlinehelp-test +[ 73%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pme.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 69%] Built target mdspan-test +[ 73%] Built target mdspan-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/exponentialmovingaverage.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 70%] Built target gpu_utils-test +[ 73%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp +[ 73%] Built target taskassignment-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 71%] Built target restraintpotential-test +[ 74%] Built target ewald-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp -[ 71%] Built target pbcutil-test +[ 74%] Built target pbcutil-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests 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'/build/reproducible-path/gromacs-2025.1/build/basic' -[ 71%] Built target timing-test -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformintdistribution.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 74%] Built target timing-test +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/base.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 71%] Built target taskassignment-test +[ 74%] Built target table-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/exclusionblocks.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 71%] Built target table-test +[ 75%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/idef.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 71%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/invertmatrix.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroupscog.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 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CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 73%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -6201,9 +6239,12 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 74%] Built target topology-test +[ 76%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -6211,78 +6252,80 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 74%] Built target gmxana-test +[ 76%] Built target compat-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 76%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend -[ 74%] Built target pdb2gmx1-test -/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/datatest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 76%] Built target pdb2gmx2-test +/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/datatest.cpp +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 76%] Built target mdlib-test +[ 78%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 76%] Built target pdb2gmx2-test +[ 78%] Built target gmxana-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -6290,40 +6333,58 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 78%] Built target pdb2gmx3-test +[ 79%] Built target correlations-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/make_ndx.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadapters.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 79%] Built target correlations-test +[ 79%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/strconvert.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 79%] Built target energyanalysis-test +[ 79%] Built target tool-test-with-leaks /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/treesupport.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" 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'/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -6346,43 +6404,32 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" 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/build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/densityfittingmodule.cpp -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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CMakeFiles/topology-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 79%] Built target analysisdata-test-shared +[ 83%] Built target topology-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -6390,43 +6437,24 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 80%] Built target options-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 83%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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"CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target mdrun-output-test +[ 83%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -6434,17 +6462,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/nbsearch.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target mdrun-modules-test +[ 84%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -6452,56 +6477,32 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp -cd 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CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/requirements.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 83%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tpitest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -6509,13 +6510,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 cd 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CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 85%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setatoms.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 84%] Built target gmxpreprocess-test +[ 85%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -6523,9 +6534,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisim.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 85%] Built target simd-test +[ 85%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6533,23 +6547,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textwriter.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp -cd 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target utility-test +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -6557,11 +6559,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target selection-test +[ 85%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6569,10 +6585,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/testmodule.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/solvate.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-tpi-test +[ 85%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -6580,11 +6599,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 88%] Built target mdrun-test +[ 85%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" @@ -6592,14 +6612,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 88%] Built target mdrun-io-test +[ 85%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -6607,10 +6626,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/termination.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 89%] Built target fileio-test +[ 87%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6618,12 +6640,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 89%] Built target mdrun-multisim-test +[ 87%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6631,13 +6656,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 89%] Built target mdrun-multisim-replex-test +[ 87%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/timecontrol.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 87%] Built target mdrun-coordination-basic-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -6645,10 +6676,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 89%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6656,11 +6684,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 89%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp +[ 88%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -6668,30 +6695,39 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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"--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 89%] Built target mdrun-coordination-basic-test +[ 89%] Built target mdrun-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp +[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -6699,45 +6735,48 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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"CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 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'/build/reproducible-path/gromacs-2025.1/build/basic' +[ 91%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 91%] Built target workflow-details-test +[ 91%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 91%] Built target mdrun-rotation-test +[ 92%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -6745,6 +6784,10 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -6752,58 +6795,66 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include 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+cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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"CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 92%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target mdrun-multisim-replex-equivalence-test +[ 92%] Built target mdrun-pull-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests 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../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -[ 92%] Built target mdrun-coordination-constraints-test -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp +cd 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CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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"CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target mdrun-vsites-test -[ 92%] Built target mdrun-simulator-comparison-test +[ 92%] Built target gmxapi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 93%] Built target fileio-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target nblib-tpr-test +[ 93%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -6811,15 +6862,10 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target nblib-integrator-test +[ 93%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -6827,91 +6873,83 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp +[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/simstate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp +[ 94%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 94%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 96%] Built target commandline-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 96%] Built target nblib-setup-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp +[ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -6920,13 +6958,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 97%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 96%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -7004,7 +7040,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -51839489 +1: Setting the LD random seed to -1109532739 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7028,14 +7064,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 16 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.456 0.232 196.6 +1: Time: 0.002 0.001 192.3 1: (ns/day) (hour/ns) -1: Performance: 2.182 10.999 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (991 ms) +1: Performance: 528.858 0.045 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (194 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7067,7 +7100,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2146424047 +1: Setting the LD random seed to -806894095 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7091,14 +7124,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 12 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.050 0.025 199.4 +1: Time: 0.001 0.001 189.3 1: (ns/day) (hour/ns) -1: Performance: 20.237 1.186 -1: [ OK ] GmxApiTest.RunnerBasicMD (448 ms) +1: Performance: 824.929 0.029 +1: [ OK ] GmxApiTest.RunnerBasicMD (160 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7134,7 +7164,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -891973825 +1: Setting the LD random seed to -117441722 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7159,9 +7189,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.254 0.127 199.9 +1: Time: 0.002 0.001 193.0 1: (ns/day) (hour/ns) -1: Performance: 27.867 0.861 +1: Performance: 3577.272 0.007 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7178,14 +7208,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 10 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.185 0.093 199.9 +1: Time: 0.002 0.001 192.4 1: (ns/day) (hour/ns) -1: Performance: 38.296 0.627 -1: [ OK ] GmxApiTest.RunnerReinitialize (528 ms) +1: Performance: 3532.216 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (157 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7217,7 +7244,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1069547420 +1: Setting the LD random seed to -237101193 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7241,13 +7268,10 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 15 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.038 0.019 199.3 +1: Time: 0.001 0.001 188.0 1: (ns/day) (hour/ns) -1: Performance: 26.682 0.899 +1: Performance: 877.787 0.027 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -7285,15 +7309,15 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 17 % of the run time was spent in pair search, +1: NOTE: 13 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.034 0.017 199.4 +1: Time: 0.001 0.001 192.5 1: (ns/day) (hour/ns) -1: Performance: 29.552 0.812 +1: Performance: 816.365 0.029 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (248 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (156 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7327,7 +7351,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1392845761 +1: Setting the LD random seed to -818286137 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7351,13 +7375,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 19 % of the run time was spent in pair search, +1: NOTE: 14 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.130 0.065 199.8 +1: Time: 0.001 0.001 190.3 1: (ns/day) (hour/ns) -1: Performance: 12.969 1.851 +1: Performance: 1296.791 0.019 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7374,14 +7398,11 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 40 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.059 0.029 199.6 +1: Time: 0.001 0.001 187.1 1: (ns/day) (hour/ns) -1: Performance: 11.463 2.094 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (322 ms) +1: Performance: 638.223 0.038 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (161 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7400,7 +7421,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1091698785 +1: Setting the LD random seed to -50373569 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7421,17 +7442,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (434 ms) +1: [ OK ] GmxApiTest.SystemConstruction (145 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2974 ms total) +1: [----------] 9 tests from GmxApiTest (975 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (3306 ms total) +1: [==========] 9 tests from 1 test suite ran. (991 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.64 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.03 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7459,7 +7480,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -20974225 +2: Setting the LD random seed to 522697703 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7480,7 +7501,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (277 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (188 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7499,7 +7520,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1790954223 +2: Setting the LD random seed to -1207962659 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7520,13 +7541,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (271 ms) -2: [----------] 2 tests from GmxApiTest (553 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (138 ms) +2: [----------] 2 tests from GmxApiTest (326 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (565 ms total) +2: [==========] 2 tests from 1 test suite ran. (341 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.59 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.36 sec test 3 Start 3: NbLibListedForcesTests @@ -7549,10 +7570,10 @@ 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (12 ms) -3: [----------] 8 tests from NBlibTest (14 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (10 ms) +3: [----------] 8 tests from NBlibTest (11 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7568,7 +7589,7 @@ 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest 3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (3 ms) +3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 3: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest @@ -7579,7 +7600,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (5 ms total) +3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -7602,15 +7623,15 @@ 3: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces 3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceForces -3: [ OK ] ListedExampleData.CanReduceForces (5 ms) +3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (6 ms total) +3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (19 ms) -3: [----------] 1 test from LinearChainDataFixture (19 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7690,9 +7711,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (49 ms total) +3: [==========] 44 tests from 22 test suites ran. (13 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.08 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7703,7 +7724,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.03 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7712,7 +7733,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324894 z -80.600098 - 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.10 sec + 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -7765,7 +7786,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.04 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.02 sec test 7 Start 7: NbLibSetupTests @@ -7814,7 +7835,7 @@ 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows -7: [ OK ] NBlibTest.AtThrows (7 ms) +7: [ OK ] NBlibTest.AtThrows (0 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -7859,7 +7880,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (9 ms total) +7: [----------] 41 tests from NBlibTest (3 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7900,9 +7921,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (9 ms total) +7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.07 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 Start 8: NbLibTprTests @@ -7947,7 +7968,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (36 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7993,7 +8014,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (19 ms) +8: [ OK ] TprReaderTest.Spc2Reads (6 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8029,7 +8050,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (16 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -8065,13 +8086,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (12 ms) -8: [----------] 4 tests from TprReaderTest (89 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) +8: [----------] 4 tests from TprReaderTest (30 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (109 ms total) +8: [==========] 4 tests from 1 test suite ran. (45 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.16 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.07 sec test 9 Start 9: NbLibIntegrationTests @@ -8082,15 +8103,15 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (8 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (3 ms) +9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (7 ms) +9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem @@ -8121,12 +8142,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (22 ms total) +9: [----------] 20 tests from NBlibTest (8 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (22 ms total) +9: [==========] 20 tests from 1 test suite ran. (8 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.07 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 Start 10: NbLibIntegratorTests @@ -8143,7 +8164,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.04 sec +10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -8164,7 +8185,7 @@ 11: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 11: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput -11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (8 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput @@ -8173,7 +8194,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (9 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -8282,7 +8303,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (2 ms total) +11: [----------] 37 tests from ReferenceDataTest (6 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8321,12 +8342,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (0 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 75 tests from 7 test suites ran. (12 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.06 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8337,13 +8358,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (19 ms) -12: [----------] 1 test from MpiSelfTest (20 ms total) +12: [ OK ] MpiSelfTest.Runs (0 ms) +12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (30 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.06 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -9007,36 +9028,36 @@ 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (5 ms) +13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject -13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (4 ms) +13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (3 ms) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (4 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (17 ms total) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) +13: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms 13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive -13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (4 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject -13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (6 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules -13: [ OK ] TreeValueTransformTest.ScopedTransformRules (7 ms) +13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue -13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (3 ms) -13: [----------] 7 tests from TreeValueTransformTest (23 ms total) +13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) +13: [----------] 7 tests from TreeValueTransformTest (0 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError -13: [ OK ] TreeValueTransformErrorTest.ConversionError (11 ms) -13: [----------] 1 test from TreeValueTransformErrorTest (12 ms total) +13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) +13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -9065,16 +9086,16 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (1 ms) +13: [ OK ] LoggerTest.LogsToFile (0 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles -13: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) +13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (4 ms total) +13: [----------] 7 tests from LoggerTest (0 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9227,9 +9248,9 @@ 13: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 13: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectly -13: [ OK ] TextLineWrapperTest.WrapsCorrectly (5 ms) +13: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks -13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (5 ms) +13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent 13: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines @@ -9240,7 +9261,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (12 ms total) +13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 1 test from CompileTimeStringJoin 13: [ RUN ] CompileTimeStringJoin.Works @@ -9260,7 +9281,7 @@ 13: [ RUN ] TextWriterTest.WritesLines 13: [ OK ] TextWriterTest.WritesLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInParts -13: [ OK ] TextWriterTest.WritesLinesInParts (6 ms) +13: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 13: [ RUN ] TextWriterTest.WritesWrappedLines 13: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper @@ -9269,7 +9290,7 @@ 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -13: [----------] 6 tests from TextWriterTest (7 ms total) +13: [----------] 6 tests from TextWriterTest (0 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -9353,7 +9374,7 @@ 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (3 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 @@ -9368,7 +9389,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (4 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9388,12 +9409,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (84 ms total) +13: [==========] 420 tests from 65 test suites ran. (9 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.13 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.05 sec test 14 Start 14: UtilityMpiUnitTests @@ -9404,15 +9425,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (22 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (19 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (42 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (42 ms total) +14: [==========] 2 tests from 1 test suite ran. (1 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.10 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -9423,57 +9444,57 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (6 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (6 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 @@ -9481,13 +9502,13 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 @@ -9499,11 +9520,11 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 @@ -9511,13 +9532,13 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 @@ -9561,12 +9582,12 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (5 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (118 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9584,9 +9605,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (118 ms total) +15: [==========] 78 tests from 2 test suites ran. (14 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.16 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.05 sec test 16 Start 16: MdlibUnitTest @@ -9625,23 +9646,23 @@ 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (6 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (4 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (3 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (3 ms) -16: [----------] 6 tests from CalcvirTest (18 ms total) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) +16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (4 ms) +16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages -16: [ OK ] PrEbinTest.HandlesEmptyAverages (3 ms) -16: [----------] 2 tests from PrEbinTest (8 ms total) +16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) +16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9716,8 +9737,8 @@ 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs -16: [ OK ] UpdateGroupsCog.ComputesCogs (11 ms) -16: [----------] 1 test from UpdateGroupsCog (11 ms total) +16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) +16: [----------] 1 test from UpdateGroupsCog (0 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -9728,33 +9749,33 @@ 16: 16: [----------] 28 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (33 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (43 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9783,46 +9804,46 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (122 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (18 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (14 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (7 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (25 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (4 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (3 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (11 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (4 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (10 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (6 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (92 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 -16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (1 ms) +16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 @@ -9869,7 +9890,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (2 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -9953,25 +9974,25 @@ 16: 16: [----------] 17 tests from WithParameters/LangevinTest 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/0 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/0 (4 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/1 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/1 (1 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/2 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/2 (4 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/3 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/3 (3 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/4 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/4 (3 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/5 (3 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/6 (3 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/6 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/7 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/7 (3 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/8 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/9 -16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/9 (3 ms) +16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/10 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/11 @@ -9986,64 +10007,64 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (36 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (5 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (4 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (20 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (41 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (4 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (20 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (16 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (10 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (20 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (10 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (168 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 @@ -10053,45 +10074,45 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 @@ -10101,9 +10122,9 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 @@ -10111,31 +10132,31 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (5 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -10165,29 +10186,29 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 @@ -10195,15 +10216,15 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 @@ -10215,7 +10236,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 @@ -10223,47 +10244,47 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (5 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (5 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 @@ -10273,9 +10294,9 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -10304,87 +10325,87 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (274 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (2 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (8 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (7 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (2 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 @@ -10392,7 +10413,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 @@ -10400,15 +10421,15 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 @@ -10448,7 +10469,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 @@ -10458,17 +10479,17 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 @@ -10476,29 +10497,29 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 @@ -10510,55 +10531,55 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 @@ -10587,39 +10608,39 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (278 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 @@ -10633,17 +10654,17 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (2 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 @@ -10651,25 +10672,25 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 @@ -10689,17 +10710,17 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (2 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (4 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 @@ -10741,9 +10762,9 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 @@ -10753,11 +10774,11 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (7 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 @@ -10771,47 +10792,47 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (7 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (7 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 @@ -10825,7 +10846,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 @@ -10870,39 +10891,39 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (181 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 @@ -10912,19 +10933,19 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 @@ -10940,17 +10961,17 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 @@ -11022,9 +11043,9 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 @@ -11038,7 +11059,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -11070,9 +11091,9 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (5 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 @@ -11112,9 +11133,9 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (5 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 @@ -11153,17 +11174,17 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (111 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (5 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 @@ -11189,7 +11210,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 @@ -11299,7 +11320,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 @@ -11321,9 +11342,9 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (5 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 @@ -11359,11 +11380,11 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (5 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 @@ -11436,7 +11457,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (40 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11448,7 +11469,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 @@ -11470,7 +11491,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (5 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 @@ -11502,7 +11523,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (7 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 @@ -11510,7 +11531,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 @@ -11582,7 +11603,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (2 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 @@ -11604,7 +11625,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 @@ -11660,7 +11681,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (2 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 @@ -11690,7 +11711,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11719,7 +11740,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (33 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (4 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11729,7 +11750,7 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (5 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 @@ -11739,7 +11760,7 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 @@ -11748,12 +11769,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (10 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (1391 ms total) +16: [==========] 1032 tests from 27 test suites ran. (81 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 1.51 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.20 sec test 17 Start 17: AwhTest @@ -11773,27 +11794,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (7 ms) -17: [----------] 1 test from BiasTest (7 ms total) +17: [ OK ] BiasTest.DetectsCovering (0 ms) +17: [----------] 1 test from BiasTest (0 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (0 ms total) +17: [ OK ] biasGridTest.neighborhood (1 ms) +17: [----------] 1 test from biasGridTest (1 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (102 ms) +17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (127 ms) -17: [----------] 2 tests from BiasSharingTest (230 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (3 ms) +17: [----------] 2 tests from BiasSharingTest (5 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (10 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (11 ms total) +17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) +17: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -11805,14 +11826,14 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (9 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (3 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (17 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11828,28 +11849,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (8 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (11 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (21 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (8 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (28 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (39 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (13 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (16 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (345 ms total) +17: [==========] 27 tests from 10 test suites ran. (53 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.37 sec +17/92 Test #17: AwhTest ................................... Passed 0.07 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11860,10 +11881,10 @@ 18: [----------] Global test environment set-up. 18: [----------] 2 tests from DensityFittingTest 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows -18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (9 ms) +18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (9 ms total) +18: [----------] 2 tests from DensityFittingTest (1 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11904,12 +11925,12 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (10 ms total) +18: [==========] 18 tests from 4 test suites ran. (3 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.05 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11922,10 +11943,10 @@ 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (6 ms) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (3 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (10 ms total) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) +19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11954,7 +11975,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -1157628418 +19: Setting the LD random seed to -1166028829 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11967,7 +11988,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (12 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11992,7 +12013,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -143045399 +19: Setting the LD random seed to 1874063339 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -12005,7 +12026,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (6 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -12030,7 +12051,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to 736095983 +19: Setting the LD random seed to 1274903549 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -12043,7 +12064,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -12068,7 +12089,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -17172001 +19: Setting the LD random seed to -339772421 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12090,7 +12111,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (40 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12126,7 +12147,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -681722883 +19: Setting the LD random seed to -1142301186 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12150,7 +12171,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (11 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (13 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12174,7 +12195,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -539230585 +19: Setting the LD random seed to -101733377 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12188,8 +12209,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (21 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (92 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (50 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12203,19 +12224,19 @@ 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (10 ms) +19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack -19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (7 ms) +19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (19 ms total) +19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot -19: [ OK ] QMMMForceProviderTest.CanConstructOrNot (3 ms) -19: [----------] 1 test from QMMMForceProviderTest (3 ms total) +19: [ OK ] QMMMForceProviderTest.CanConstructOrNot (0 ms) +19: [----------] 1 test from QMMMForceProviderTest (0 ms total) 19: 19: [----------] 1 test from QMMMTest 19: [ RUN ] QMMMTest.ForceProviderLackingInputThrows @@ -12223,9 +12244,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (126 ms total) +19: [==========] 21 tests from 5 test suites ran. (52 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.16 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12236,8 +12257,8 @@ 20: [----------] Global test environment set-up. 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows -20: [ OK ] ColvarsTest.ForceProviderLackingInputThrows (2 ms) -20: [----------] 1 test from ColvarsTest (2 ms total) +20: [ OK ] ColvarsTest.ForceProviderLackingInputThrows (0 ms) +20: [----------] 1 test from ColvarsTest (0 ms total) 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive @@ -12272,7 +12293,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to 2048392667 +20: Setting the LD random seed to -311234561 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12285,10 +12306,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (19 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (11 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (20 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (12 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12315,7 +12336,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -186122257 +20: Setting the LD random seed to -19473 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12328,7 +12349,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (7 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12353,7 +12374,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to 1585315815 +20: Setting the LD random seed to 2146283115 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12366,7 +12387,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (7 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12391,7 +12412,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -2361362 +20: Setting the LD random seed to -1205251 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12404,7 +12425,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (11 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (7 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12429,7 +12450,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -604144079 +20: Setting the LD random seed to 1598025607 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12442,8 +12463,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (17 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (40 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (28 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12472,7 +12493,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -36798986 +20: Setting the LD random seed to 1465515231 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12485,7 +12506,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (7 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (5 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12510,7 +12531,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -553730273 +20: Setting the LD random seed to -16797971 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12523,7 +12544,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12548,7 +12569,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -50344079 +20: Setting the LD random seed to 2063265535 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12561,7 +12582,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (44 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (9 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12586,7 +12607,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -1930183717 +20: Setting the LD random seed to -168824995 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12608,13 +12629,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (44 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (100 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (25 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (46 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (162 ms total) +20: [==========] 16 tests from 4 test suites ran. (88 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.19 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.11 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12629,15 +12650,15 @@ 21: [ RUN ] PlumedOptionsTest.setTimeStep 21: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 21: [ RUN ] PlumedOptionsTest.setStartingBehavior -21: [ OK ] PlumedOptionsTest.setStartingBehavior (3 ms) +21: [ OK ] PlumedOptionsTest.setStartingBehavior (0 ms) 21: [ RUN ] PlumedOptionsTest.setPlumedFile -21: [ OK ] PlumedOptionsTest.setPlumedFile (3 ms) +21: [ OK ] PlumedOptionsTest.setPlumedFile (0 ms) 21: [ RUN ] PlumedOptionsTest.setPlumedFileNotSet -21: [ OK ] PlumedOptionsTest.setPlumedFileNotSet (3 ms) +21: [ OK ] PlumedOptionsTest.setPlumedFileNotSet (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_data 21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_data (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_notConstant -21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (3 ms) +21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (0 ms) 21: [ RUN ] PlumedOptionsTest.setTopology 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: @@ -12764,7 +12785,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to 2013249519 +21: Setting the LD random seed to -6177 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12777,7 +12798,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2147465085 +21: Setting the LD random seed to 1475341276 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12797,7 +12818,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 926006629 +21: Setting the LD random seed to 1140567965 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12817,7 +12838,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -311033874 +21: Setting the LD random seed to -1199751171 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12835,7 +12856,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 921978845 +21: Setting the LD random seed to -1343326209 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12847,7 +12868,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -33652870 +21: Setting the LD random seed to -73971777 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12872,13 +12893,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (496 ms) -21: [----------] 8 tests from PlumedOptionsTest (513 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (209 ms) +21: [----------] 8 tests from PlumedOptionsTest (210 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (513 ms total) +21: [==========] 8 tests from 1 test suite ran. (210 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.56 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.23 sec test 22 Start 22: PlumedMDTests @@ -12899,12 +12920,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (19 ms total) +22: [==========] 2 tests from 1 test suite ran. (10 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.06 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.02 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12915,8 +12936,8 @@ 23: [----------] Global test environment set-up. 23: [----------] 1 test from NNPotTest 23: [ RUN ] NNPotTest.ForceProviderLackingInputThrows -23: [ OK ] NNPotTest.ForceProviderLackingInputThrows (2 ms) -23: [----------] 1 test from NNPotTest (2 ms total) +23: [ OK ] NNPotTest.ForceProviderLackingInputThrows (0 ms) +23: [----------] 1 test from NNPotTest (0 ms total) 23: 23: [----------] 5 tests from NNPotOptionsTest 23: [ RUN ] NNPotOptionsTest.DefaultParameters @@ -12958,7 +12979,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -1212502209 +23: Setting the LD random seed to -364740613 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12971,7 +12992,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (2 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (6 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -12996,7 +13017,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -838942851 +23: Setting the LD random seed to -60560 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -13009,7 +13030,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (5 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -13034,7 +13055,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -1354763138 +23: Setting the LD random seed to -134365314 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13056,7 +13077,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (24 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (16 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -13092,7 +13113,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to 1836580766 +23: Setting the LD random seed to -171036737 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13116,8 +13137,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (19 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (49 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (14 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (43 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13125,9 +13146,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (53 ms total) +23: [==========] 12 tests from 4 test suites ran. (44 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.11 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.08 sec test 24 Start 24: AppliedForcesUnitTest @@ -13138,17 +13159,17 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from ElectricFieldTest 24: [ RUN ] ElectricFieldTest.Static -24: [ OK ] ElectricFieldTest.Static (6 ms) +24: [ OK ] ElectricFieldTest.Static (0 ms) 24: [ RUN ] ElectricFieldTest.Oscillating 24: [ OK ] ElectricFieldTest.Oscillating (0 ms) 24: [ RUN ] ElectricFieldTest.Pulsed 24: [ OK ] ElectricFieldTest.Pulsed (0 ms) -24: [----------] 3 tests from ElectricFieldTest (6 ms total) +24: [----------] 3 tests from ElectricFieldTest (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 3 tests from 1 test suite ran. (6 ms total) +24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. -24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.05 sec +24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.02 sec test 25 Start 25: ListedForcesTest @@ -13159,23 +13180,23 @@ 25: [----------] Global test environment set-up. 25: [----------] 24 tests from Bond/ListedForcesTest 25: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -25: [ OK ] Bond/ListedForcesTest.Ifunc/0 (12 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/1 -25: [ OK ] Bond/ListedForcesTest.Ifunc/1 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/2 -25: [ OK ] Bond/ListedForcesTest.Ifunc/2 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -25: [ OK ] Bond/ListedForcesTest.Ifunc/3 (4 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -25: [ OK ] Bond/ListedForcesTest.Ifunc/4 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/5 25: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/6 -25: [ OK ] Bond/ListedForcesTest.Ifunc/6 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/7 -25: [ OK ] Bond/ListedForcesTest.Ifunc/7 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/8 -25: [ OK ] Bond/ListedForcesTest.Ifunc/8 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/9 25: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/10 @@ -13183,90 +13204,90 @@ 25: [ RUN ] Bond/ListedForcesTest.Ifunc/11 25: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/12 -25: [ OK ] Bond/ListedForcesTest.Ifunc/12 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/13 25: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/14 25: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/15 -25: [ OK ] Bond/ListedForcesTest.Ifunc/15 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/16 25: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/17 25: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/18 -25: [ OK ] Bond/ListedForcesTest.Ifunc/18 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/19 -25: [ OK ] Bond/ListedForcesTest.Ifunc/19 (1 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/20 -25: [ OK ] Bond/ListedForcesTest.Ifunc/20 (5 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/21 -25: [ OK ] Bond/ListedForcesTest.Ifunc/21 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/22 -25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (3 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 -25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (3 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (72 ms total) +25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) +25: [----------] 24 tests from Bond/ListedForcesTest (6 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -25: [ OK ] Angle/ListedForcesTest.Ifunc/0 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/1 -25: [ OK ] Angle/ListedForcesTest.Ifunc/1 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/2 -25: [ OK ] Angle/ListedForcesTest.Ifunc/2 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/3 25: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/4 -25: [ OK ] Angle/ListedForcesTest.Ifunc/4 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -25: [ OK ] Angle/ListedForcesTest.Ifunc/5 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/6 -25: [ OK ] Angle/ListedForcesTest.Ifunc/6 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/7 -25: [ OK ] Angle/ListedForcesTest.Ifunc/7 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/8 -25: [ OK ] Angle/ListedForcesTest.Ifunc/8 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/9 25: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/10 -25: [ OK ] Angle/ListedForcesTest.Ifunc/10 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/11 -25: [ OK ] Angle/ListedForcesTest.Ifunc/11 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/12 25: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/13 -25: [ OK ] Angle/ListedForcesTest.Ifunc/13 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/14 25: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/15 25: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/16 -25: [ OK ] Angle/ListedForcesTest.Ifunc/16 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/17 25: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/18 25: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/19 -25: [ OK ] Angle/ListedForcesTest.Ifunc/19 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/20 -25: [ OK ] Angle/ListedForcesTest.Ifunc/20 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/21 25: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/22 -25: [ OK ] Angle/ListedForcesTest.Ifunc/22 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/23 25: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/24 -25: [ OK ] Angle/ListedForcesTest.Ifunc/24 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/25 25: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -25: [ OK ] Angle/ListedForcesTest.Ifunc/26 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/27 25: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/28 -25: [ OK ] Angle/ListedForcesTest.Ifunc/28 (3 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/29 25: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/30 @@ -13275,7 +13296,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (72 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (7 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -13293,13 +13314,13 @@ 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 -25: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (6 ms) +25: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 -25: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (3 ms) +25: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 @@ -13314,7 +13335,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (12 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -13328,7 +13349,7 @@ 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 25: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 -25: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (6 ms) +25: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 25: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 @@ -13336,12 +13357,12 @@ 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 25: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -25: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (3 ms) +25: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (11 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -13361,7 +13382,7 @@ 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 25: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 -25: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) +25: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (1 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 25: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 @@ -13380,7 +13401,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -13425,7 +13446,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -13446,12 +13467,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (173 ms total) +25: [==========] 132 tests from 9 test suites ran. (32 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.22 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.06 sec test 26 Start 26: NbnxmTests @@ -13486,7 +13507,7 @@ 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutThrows -26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (10 ms) +26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypePmeGeom @@ -13497,7 +13518,7 @@ 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 26: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -26: [----------] 18 tests from KernelSetupTest (10 ms total) +26: [----------] 18 tests from KernelSetupTest (0 ms total) 26: 26: [----------] 2 tests from SimdEnergyAccumulatorTest 26: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM @@ -13541,29 +13562,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (7 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (7 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (12 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13733,29 +13754,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (14 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (13 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13781,29 +13802,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (13 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13831,27 +13852,27 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -14023,25 +14044,25 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (14 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom @@ -14069,37 +14090,37 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (12 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB @@ -14107,7 +14128,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch @@ -14117,25 +14138,25 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (11 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (12 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB @@ -14143,71 +14164,71 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (12 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (8 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB @@ -14221,35 +14242,35 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -14263,15 +14284,15 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -14632,10 +14653,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (997 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (378 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (1009 ms total) +26: [==========] 383 tests from 4 test suites ran. (379 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14836,7 +14857,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 1.08 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.41 sec test 27 Start 27: NbnxmGpuTests @@ -14846,7 +14867,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.06 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec test 28 Start 28: CommandLineUnitTests @@ -14857,12 +14878,12 @@ 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (13 ms) +28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (14 ms total) +28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -14870,7 +14891,7 @@ 28: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions -28: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (6 ms) +28: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 28: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups @@ -14879,7 +14900,7 @@ 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (7 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -14995,12 +15016,12 @@ 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (0 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (1 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (24 ms total) +28: [==========] 60 tests from 7 test suites ran. (5 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.07 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec test 29 Start 29: DomDecTests @@ -15036,7 +15057,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. -29/92 Test #29: DomDecTests ............................... Passed 0.04 sec +29/92 Test #29: DomDecTests ............................... Passed 0.01 sec test 30 Start 30: DomDecMpiTests @@ -15047,19 +15068,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (39 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (47 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (47 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (47 ms) -30: [----------] 4 tests from HaloExchangeTest (183 ms total) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +30: [----------] 4 tests from HaloExchangeTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (183 ms total) +30: [==========] 4 tests from 1 test suite ran. (2 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.24 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.04 sec test 31 Start 31: EwaldUnitTests @@ -15085,7 +15106,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (142 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -15097,29 +15118,29 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (14 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (3 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (15 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -15127,51 +15148,51 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (7 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (15 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (8 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (11 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (11 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (11 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (7 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (7 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline @@ -15187,7 +15208,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (18 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15199,19 +15220,19 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (8 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (6 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (6 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -15223,25 +15244,25 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (8 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15253,7 +15274,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (4 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread @@ -15263,7 +15284,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -15275,13 +15296,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (8 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -15289,18 +15310,18 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (6 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (10 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (432 ms total) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (92 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15316,7 +15337,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (10 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15364,7 +15385,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (6 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15380,7 +15401,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15396,7 +15417,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15412,7 +15433,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15428,7 +15449,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15444,7 +15465,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15476,7 +15497,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15540,7 +15561,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15556,10 +15577,10 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (62 ms total) +31: [----------] 64 tests from Pme_SolveTest (8 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15575,7 +15596,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15607,7 +15628,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15639,7 +15660,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15690,7 +15711,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (17 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15706,7 +15727,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (6 ms) +31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15754,7 +15775,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (6 ms) +31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15818,10 +15839,10 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) +31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (18 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15869,7 +15890,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15965,7 +15986,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -16013,7 +16034,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16029,7 +16050,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -16077,10 +16098,10 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (6 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (32 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (6 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -16110,7 +16131,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (1 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom @@ -16122,7 +16143,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (6 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom @@ -16142,7 +16163,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (5 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms @@ -16162,9 +16183,9 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (1 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (5 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom @@ -16202,9 +16223,9 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (3 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms @@ -16227,11 +16248,11 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (41 ms total) +31: [----------] 72 tests from Pme_GatherTest (9 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (1 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 @@ -16240,13 +16261,13 @@ 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (10 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 @@ -16254,25 +16275,25 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (5 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (5 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (9 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (8 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 @@ -16280,7 +16301,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (5 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 @@ -16290,11 +16311,11 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (4 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (67 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (22 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (674 ms total) +31: [==========] 407 tests from 9 test suites ran. (148 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16393,7 +16414,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.74 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.19 sec test 32 Start 32: FFTUnitTests @@ -16404,27 +16425,27 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (20 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms) -32: [----------] 2 tests from ManyFFTTest (24 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (9 ms) +32: [----------] 2 tests from ManyFFTTest (17 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (7 ms) -32: [----------] 1 test from FFTTest (7 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +32: [----------] 1 test from FFTTest (3 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (6 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (3 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (4 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (7 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -16432,22 +16453,22 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (8 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (4 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (35 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (5 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (17 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (68 ms total) +32: [==========] 15 tests from 4 test suites ran. (39 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.11 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.08 sec test 33 Start 33: GpuUtilsUnitTests @@ -16657,9 +16678,9 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (6 ms total) +33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.05 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.04 sec test 34 Start 34: HardwareUnitTests @@ -16675,14 +16696,14 @@ 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (15 ms) +34: [ OK ] HardwareTopologyTest.Execute (13 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (23 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (13 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (22 ms) -34: [----------] 4 tests from HardwareTopologyTest (76 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) +34: [----------] 4 tests from HardwareTopologyTest (52 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16697,59 +16718,59 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (11 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (7 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (21 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (18 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (2 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (23 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (10 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (10 ms total) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (55 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (56 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (78 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (78 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (109 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (109 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (376 ms total) +34: [==========] 22 tests from 10 test suites ran. (68 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.42 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.09 sec test 35 Start 35: MathUnitTests @@ -16802,18 +16823,18 @@ 35: [ RUN ] ComplexNumberTest.RealComplexExp 35: [ OK ] ComplexNumberTest.RealComplexExp (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAdd -35: [ OK ] ComplexNumberTest.ComplexAdd (6 ms) +35: [ OK ] ComplexNumberTest.ComplexAdd (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexSubtract 35: [ OK ] ComplexNumberTest.ComplexSubtract (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexMultiply -35: [ OK ] ComplexNumberTest.ComplexMultiply (3 ms) +35: [ OK ] ComplexNumberTest.ComplexMultiply (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexDivision 35: [ OK ] ComplexNumberTest.ComplexDivision (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexConjugate 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (12 ms total) +35: [----------] 8 tests from ComplexNumberTest (0 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -16867,18 +16888,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (23 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (33 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (23 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (24 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (6 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (55 ms total) +35: [----------] 14 tests from DensitySimilarityTest (60 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16957,7 +16978,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (0 ms total) +35: [----------] 21 tests from FunctionTest (1 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17197,10 +17218,10 @@ 35: 35: [----------] 2 tests from NelderMead 35: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -35: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (26 ms) +35: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (16 ms) 35: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 35: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -35: [----------] 2 tests from NelderMead (26 ms total) +35: [----------] 2 tests from NelderMead (16 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -17538,9 +17559,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (96 ms total) +35: [==========] 328 tests from 41 test suites ran. (81 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.14 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.11 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17589,7 +17610,7 @@ 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (8 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -17597,12 +17618,12 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (11 ms total) +36: [----------] 17 tests from ThreadAffinityTest (4 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (11 ms total) +36: [==========] 21 tests from 2 test suites ran. (4 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.04 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.03 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -17613,40 +17634,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (169 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (147 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (91 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (87 ms) +37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (119 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (164 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (781 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (8 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (155 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (103 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (91 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (77 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (91 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (115 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (115 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (751 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (8 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (1533 ms total) +37: [==========] 13 tests from 2 test suites ran. (17 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 1.56 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.04 sec test 38 Start 38: MDSpanTests @@ -17743,7 +17764,7 @@ 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. -38/92 Test #38: MDSpanTests ............................... Passed 0.05 sec +38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec test 39 Start 39: MdtypesUnitTest @@ -17776,10 +17797,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (8 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest 39: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -39: [----------] 2 tests from CheckpointDataTest (10 ms total) +39: [----------] 2 tests from CheckpointDataTest (3 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17968,9 +17989,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (11 ms total) +39: [==========] 97 tests from 7 test suites ran. (4 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.07 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.02 sec test 40 Start 40: OnlineHelpUnitTests @@ -17981,9 +18002,9 @@ 40: [----------] Global test environment set-up. 40: [----------] 6 tests from TextTableFormatterTest 40: [ RUN ] TextTableFormatterTest.HandlesBasicCase -40: [ OK ] TextTableFormatterTest.HandlesBasicCase (5 ms) +40: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (3 ms) +40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesIndentation 40: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines @@ -17992,7 +18013,7 @@ 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -40: [----------] 6 tests from TextTableFormatterTest (9 ms total) +40: [----------] 6 tests from TextTableFormatterTest (0 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -18000,8 +18021,8 @@ 40: [ RUN ] HelpManagerTest.HandlesSubTopics 40: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 40: [ RUN ] HelpManagerTest.HandlesInvalidTopics -40: [ OK ] HelpManagerTest.HandlesInvalidTopics (7 ms) -40: [----------] 3 tests from HelpManagerTest (7 ms total) +40: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) +40: [----------] 3 tests from HelpManagerTest (0 ms total) 40: 40: [----------] 2 tests from HelpTopicFormattingTest 40: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic @@ -18033,12 +18054,12 @@ 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (1 ms total) +40: [----------] 11 tests from HelpWriterContextTest (0 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (19 ms total) +40: [==========] 22 tests from 4 test suites ran. (1 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.06 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 Start 41: OptionsUnitTests @@ -18074,14 +18095,14 @@ 41: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 41: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 41: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix -41: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (8 ms) +41: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 41: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 41: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension 41: [ OK ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension (0 ms) 41: [ RUN ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue 41: [ OK ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue (0 ms) -41: [----------] 10 tests from FileNameOptionTest (9 ms total) +41: [----------] 10 tests from FileNameOptionTest (0 ms total) 41: 41: [----------] 16 tests from FileNameOptionManagerTest 41: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension @@ -18116,7 +18137,7 @@ 41: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 41: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) -41: [----------] 16 tests from FileNameOptionManagerTest (1 ms total) +41: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) 41: 41: [----------] 1 test from OptionsTest 41: [ RUN ] OptionsTest.FailsOnNonsafeStorage @@ -18295,18 +18316,18 @@ 41: 41: [----------] 6 tests from TreeValueSupportAdjustTest 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (7 ms) +41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues -41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (5 ms) +41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues -41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (4 ms) +41: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 41: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues -41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (3 ms) +41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 41: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -41: [----------] 6 tests from TreeValueSupportAdjustTest (22 ms total) +41: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 41: 41: [----------] 7 tests from TreeValueSupportTest 41: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -18316,19 +18337,19 @@ 41: [ RUN ] TreeValueSupportTest.SupportsInt64Option 41: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsStringOption -41: [ OK ] TreeValueSupportTest.SupportsStringOption (6 ms) +41: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsFloatOption 41: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -41: [----------] 7 tests from TreeValueSupportTest (8 ms total) +41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (42 ms total) +41: [==========] 112 tests from 18 test suites ran. (3 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.09 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 Start 42: PbcutilUnitTest @@ -18351,7 +18372,7 @@ 42: 42: [----------] 5 tests from PbcTest 42: [ RUN ] PbcTest.CalcShiftsWorks -42: [ OK ] PbcTest.CalcShiftsWorks (6 ms) +42: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -18360,7 +18381,7 @@ 42: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 42: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -42: [----------] 5 tests from PbcTest (6 ms total) +42: [----------] 5 tests from PbcTest (0 ms total) 42: 42: [----------] 2 tests from PbcEnumsTest 42: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -18371,17 +18392,17 @@ 42: 42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 @@ -18389,27 +18410,27 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 @@ -18424,12 +18445,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (32 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (39 ms total) +42: [==========] 37 tests from 5 test suites ran. (5 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.09 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 Start 43: RandomUnitTests @@ -18440,14 +18461,14 @@ 43: [----------] Global test environment set-up. 43: [----------] 4 tests from ExponentialDistributionTest 43: [ RUN ] ExponentialDistributionTest.Output -43: [ OK ] ExponentialDistributionTest.Output (8 ms) +43: [ OK ] ExponentialDistributionTest.Output (0 ms) 43: [ RUN ] ExponentialDistributionTest.Logical 43: [ OK ] ExponentialDistributionTest.Logical (0 ms) 43: [ RUN ] ExponentialDistributionTest.Reset 43: [ OK ] ExponentialDistributionTest.Reset (0 ms) 43: [ RUN ] ExponentialDistributionTest.AltParam 43: [ OK ] ExponentialDistributionTest.AltParam (0 ms) -43: [----------] 4 tests from ExponentialDistributionTest (8 ms total) +43: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 43: 43: [----------] 4 tests from GammaDistributionTest 43: [ RUN ] GammaDistributionTest.Output @@ -18462,14 +18483,14 @@ 43: 43: [----------] 4 tests from NormalDistributionTest 43: [ RUN ] NormalDistributionTest.Output -43: [ OK ] NormalDistributionTest.Output (3 ms) +43: [ OK ] NormalDistributionTest.Output (0 ms) 43: [ RUN ] NormalDistributionTest.Logical 43: [ OK ] NormalDistributionTest.Logical (0 ms) 43: [ RUN ] NormalDistributionTest.Reset 43: [ OK ] NormalDistributionTest.Reset (0 ms) 43: [ RUN ] NormalDistributionTest.AltParam 43: [ OK ] NormalDistributionTest.AltParam (0 ms) -43: [----------] 4 tests from NormalDistributionTest (3 ms total) +43: [----------] 4 tests from NormalDistributionTest (0 ms total) 43: 43: [----------] 1 test from SeedTest 43: [ RUN ] SeedTest.makeRandomSeed @@ -18557,9 +18578,9 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (18 ms total) +43: [==========] 44 tests from 10 test suites ran. (3 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.05 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.03 sec test 44 Start 44: RestraintTests @@ -18576,7 +18597,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.04 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -18587,30 +18608,30 @@ 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (13 ms) +45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (9 ms) +45: [ OK ] SplineTableTest/0.LJ12 (13 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection -45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +45: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (37 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (24 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (30 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (20 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (10 ms) +45: [ OK ] SplineTableTest/0.Simd (3 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (28 ms) -45: [----------] 10 tests from SplineTableTest/0 (130 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) +45: [----------] 10 tests from SplineTableTest/0 (80 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (6 ms) +45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 @@ -18624,17 +18645,17 @@ 45: [ RUN ] SplineTableTest/1.TwoFunctions 45: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (9 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (0 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions 45: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -45: [----------] 10 tests from SplineTableTest/1 (21 ms total) +45: [----------] 10 tests from SplineTableTest/1 (9 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (152 ms total) +45: [==========] 20 tests from 2 test suites ran. (90 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.20 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.11 sec test 46 Start 46: TaskAssignmentUnitTests @@ -18658,7 +18679,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.04 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.02 sec test 47 Start 47: GmxTimingTests @@ -18677,15 +18698,15 @@ 47: [ RUN ] TimingTest.SubElementNoCountingWorks 47: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 47: [ RUN ] TimingTest.RunWallCycle -47: [ OK ] TimingTest.RunWallCycle (3 ms) +47: [ OK ] TimingTest.RunWallCycle (1 ms) 47: [ RUN ] TimingTest.RunWallCycleSub 47: [ OK ] TimingTest.RunWallCycleSub (0 ms) -47: [----------] 6 tests from TimingTest (3 ms total) +47: [----------] 6 tests from TimingTest (1 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 6 tests from 1 test suite ran. (3 ms total) +47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.05 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec test 48 Start 48: TopologyTest @@ -18739,7 +18760,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (32 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18751,7 +18772,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (2 ms) +48: [ OK ] IndexTest.WriteIndexWorks (4 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18763,8 +18784,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (5 ms) -48: [----------] 3 tests from IndexTest (40 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (4 ms) +48: [----------] 3 tests from IndexTest (15 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -18786,21 +18807,21 @@ 48: 48: [----------] 13 tests from StringTableTest 48: [ RUN ] StringTableTest.AddSingleEntry -48: [ OK ] StringTableTest.AddSingleEntry (1 ms) +48: [ OK ] StringTableTest.AddSingleEntry (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithAt -48: [ OK ] StringTableTest.CanAccessWithAt (4 ms) +48: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithBracket -48: [ OK ] StringTableTest.CanAccessWithBracket (4 ms) +48: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 48: [ RUN ] StringTableTest.ThrowsOutOfRange -48: [ OK ] StringTableTest.ThrowsOutOfRange (8 ms) +48: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 48: [ RUN ] StringTableTest.StringCompareIsCorrect 48: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 48: [ RUN ] StringTableTest.AddTwoDistinctEntries -48: [ OK ] StringTableTest.AddTwoDistinctEntries (7 ms) +48: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] StringTableTest.TryToAddDuplicates 48: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 48: [ RUN ] StringTableTest.AddLargeNumberOfEntries -48: [ OK ] StringTableTest.AddLargeNumberOfEntries (3 ms) +48: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] StringTableTest.NoDuplicatesInLargeTable 48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 48: [ RUN ] StringTableTest.CanWriteToBuffer @@ -18811,7 +18832,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (31 ms total) +48: [----------] 13 tests from StringTableTest (2 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -18825,8 +18846,8 @@ 48: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries 48: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable -48: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (6 ms) -48: [----------] 6 tests from LegacySymtabTest (7 ms total) +48: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) +48: [----------] 6 tests from LegacySymtabTest (0 ms total) 48: 48: [----------] 5 tests from TopSortTest 48: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -18843,17 +18864,17 @@ 48: 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (6 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 @@ -18861,57 +18882,57 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (7 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 @@ -18919,11 +18940,11 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (7 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 @@ -18933,39 +18954,39 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (5 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (5 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 @@ -18975,7 +18996,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (2 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 @@ -19058,15 +19079,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (137 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (217 ms total) +48: [==========] 153 tests from 10 test suites ran. (30 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.26 sec +48/92 Test #48: TopologyTest .............................. Passed 0.06 sec test 49 Start 49: PullTest @@ -19087,21 +19108,21 @@ 49: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 49: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 49: [ RUN ] PullTest.TransformationCoordSimple -49: [ OK ] PullTest.TransformationCoordSimple (38 ms) +49: [ OK ] PullTest.TransformationCoordSimple (0 ms) 49: [ RUN ] PullTest.TransformationCoordAdvanced 49: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 49: [ RUN ] PullTest.TransformationCoordTime 49: [ OK ] PullTest.TransformationCoordTime (0 ms) 49: [ RUN ] PullTest.TransformationCoordTimeNotAllowed -49: [ OK ] PullTest.TransformationCoordTimeNotAllowed (7 ms) +49: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 49: [ RUN ] PullTest.TransformationCoordDummyExpression 49: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -49: [----------] 10 tests from PullTest (46 ms total) +49: [----------] 10 tests from PullTest (1 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 10 tests from 1 test suite ran. (46 ms total) +49: [==========] 10 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.09 sec +49/92 Test #49: PullTest .................................. Passed 0.02 sec test 50 Start 50: SimdUnitTests @@ -19504,23 +19525,23 @@ 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (0 ms) +50: [ OK ] SimdMathTest.inv (1 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt 50: [ OK ] SimdMathTest.cbrt (0 ms) 50: [ RUN ] SimdMathTest.invcbrt -50: [ OK ] SimdMathTest.invcbrt (0 ms) +50: [ OK ] SimdMathTest.invcbrt (1 ms) 50: [ RUN ] SimdMathTest.log2 50: [ OK ] SimdMathTest.log2 (0 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (20 ms) +50: [ OK ] SimdMathTest.exp2 (1 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (0 ms) +50: [ OK ] SimdMathTest.exp (1 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -19536,7 +19557,7 @@ 50: [ RUN ] SimdMathTest.cos 50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (0 ms) +50: [ OK ] SimdMathTest.tan (1 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos @@ -19546,7 +19567,7 @@ 50: [ RUN ] SimdMathTest.atan2 50: [ OK ] SimdMathTest.atan2 (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrection -50: [ OK ] SimdMathTest.pmeForceCorrection (8 ms) +50: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrection 50: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdMathTest.invsqrtSingleAccuracy @@ -19558,23 +19579,23 @@ 50: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.invSingleAccuracy -50: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.log2SingleAccuracy 50: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe -50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (1 ms) +50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy 50: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe @@ -19588,7 +19609,7 @@ 50: [ RUN ] SimdMathTest.cosSingleAccuracy 50: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.tanSingleAccuracy -50: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.asinSingleAccuracy 50: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -19601,7 +19622,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (43 ms total) +50: [----------] 56 tests from SimdMathTest (36 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19753,9 +19774,9 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (44 ms total) +50: [==========] 288 tests from 22 test suites ran. (38 ms total) 50: [ PASSED ] 288 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.08 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.07 sec test 51 Start 51: CompatibilityHelpersTests @@ -19803,7 +19824,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. -51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.04 sec +51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec test 52 Start 52: GmxAnaTest @@ -19814,11 +19835,11 @@ 52: [----------] Global test environment set-up. 52: [----------] 7 tests from Entropy 52: [ RUN ] Entropy.Schlitter_300_NoLinear -52: [ OK ] Entropy.Schlitter_300_NoLinear (2 ms) +52: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 52: [ RUN ] Entropy.Schlitter_300_Linear -52: [ OK ] Entropy.Schlitter_300_Linear (3 ms) +52: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear -52: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (3 ms) +52: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 52: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_200_Linear @@ -19827,7 +19848,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (10 ms total) +52: [----------] 7 tests from Entropy (0 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -19844,7 +19865,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (1728 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (438 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19859,8 +19880,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1094 ms) -52: [----------] 2 tests from GmxChiTest (3007 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (195 ms) +52: [----------] 2 tests from GmxChiTest (701 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19874,7 +19895,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (26 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19886,7 +19907,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19935,7 +19956,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (7 ms) +52: [ OK ] MindistTest.groupWorks (0 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19984,7 +20005,7 @@ 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (38 ms total) +52: [----------] 10 tests from MindistTest (9 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -20001,7 +20022,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (9 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20009,7 +20030,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (7 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20031,7 +20052,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (9 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20054,7 +20075,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20077,7 +20098,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20171,13 +20192,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (17 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (51 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (9 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (3107 ms total) +52: [==========] 31 tests from 4 test suites ran. (721 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 3.16 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.75 sec test 53 Start 53: GmxPreprocessTests @@ -20193,11 +20214,11 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (8 ms) +53: [ OK ] GenconfTest.nbox_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works -53: [ OK ] GenconfTest.nbox_norenumber_Works (4 ms) +53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works -53: [ OK ] GenconfTest.nbox_dist_Works (7 ms) +53: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_rot_Works 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 @@ -20211,8 +20232,8 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (7 ms) -53: [----------] 4 tests from GenconfTest (29 ms total) +53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20262,7 +20283,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -134856705 +53: Setting the LD random seed to 828030367 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20282,7 +20303,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (302 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (194 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20314,7 +20335,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -757072130 +53: Setting the LD random seed to -940180531 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20331,8 +20352,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (415 ms) -53: [----------] 2 tests from GenionTest (718 ms total) +53: [ OK ] GenionTest.NoIonPlacement (140 ms) +53: [----------] 2 tests from GenionTest (334 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20420,7 +20441,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -53: Setting the LD random seed to 1609168827 +53: Setting the LD random seed to -1074800673 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20428,7 +20449,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -18879509 +53: Setting gen_seed to -587204679 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20444,7 +20465,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (15 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -20474,7 +20495,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to 1316945343 +53: Setting the LD random seed to -93193349 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20482,7 +20503,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -4196226 +53: Setting gen_seed to -67469602 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20498,9 +20519,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (14 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to 1542930269 +53: Setting the LD random seed to 1710566239 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20508,7 +20529,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 775876479 +53: Setting gen_seed to -585372421 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20524,8 +20545,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (22 ms) -53: [----------] 3 tests from GromppDirectiveTest (52 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (11 ms) +53: [----------] 3 tests from GromppDirectiveTest (16 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20559,7 +20580,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (23 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -20594,7 +20615,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -20629,7 +20650,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20662,7 +20683,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (5 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20698,7 +20719,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (15 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -20734,8 +20755,8 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 53: 53: Output configuration contains 6 atoms in 3 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (8 ms) -53: [----------] 6 tests from InsertMoleculesTest (56 ms total) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) +53: [----------] 6 tests from InsertMoleculesTest (6 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20768,34 +20789,34 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (11 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (15 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (8 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (11 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (8 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (16 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (8 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (14 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (8 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -20872,7 +20893,7 @@ 53: Lambda state must be set, either with init-lambda-state or with 53: init-lambda 53: -53: [ OK ] GetIrTest.MtsCheckNstdhdl (9 ms) +53: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 53: [ RUN ] GetIrTest.MtsCheckSDNotSupported 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -20890,39 +20911,39 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (13 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (16 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (7 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (9 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (10 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (11 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (8 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (7 ms) +53: [ OK ] GetIrTest.AcceptsMimic (1 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -20936,7 +20957,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -20985,13 +21006,13 @@ 53: 53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (9 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (5 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -21019,7 +21040,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (5 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -21039,10 +21060,10 @@ 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (5 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (221 ms total) +53: [----------] 35 tests from GetIrTest (80 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -21085,7 +21106,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (15 ms) +53: [ OK ] SolvateTest.cs_box_Works (2 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21128,7 +21149,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (21 ms) +53: [ OK ] SolvateTest.cs_cp_Works (11 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21173,7 +21194,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (23 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (10 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21217,7 +21238,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (12 ms) +53: [ OK ] SolvateTest.shell_Works (6 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21264,7 +21285,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (77 ms) +53: [ OK ] SolvateTest.update_Topology_Works (43 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21305,8 +21326,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (23 ms) -53: [----------] 6 tests from SolvateTest (173 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) +53: [----------] 6 tests from SolvateTest (78 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21337,7 +21358,7 @@ 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle -53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle (1 ms) +53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/G96Angle (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Restr__Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Lin__Angle @@ -21584,7 +21605,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (0 ms total) 53: 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -21592,37 +21613,37 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (15 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (8 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (12 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21640,7 +21661,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (8 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 53: 53: Select a group for output: @@ -21650,7 +21671,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21670,7 +21691,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: @@ -21680,7 +21701,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 53: 53: Select a group for output: @@ -21690,7 +21711,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 53: 53: Select a group for output: @@ -21700,7 +21721,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 53: 53: Select a group for output: @@ -21720,7 +21741,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 53: 53: Select a group for output: @@ -21730,7 +21751,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21743,7 +21764,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (11 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21756,7 +21777,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21769,7 +21790,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (16 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21782,7 +21803,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21808,7 +21829,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21821,7 +21842,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (9 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21834,7 +21855,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21847,7 +21868,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21867,7 +21888,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (8 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21887,7 +21908,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21907,7 +21928,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (8 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21927,7 +21948,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21947,7 +21968,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21967,7 +21988,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (8 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22007,7 +22028,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22027,7 +22048,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22046,7 +22067,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (14 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22065,7 +22086,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22084,7 +22105,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22103,7 +22124,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (9 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22122,7 +22143,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22141,7 +22162,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (5 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22160,7 +22181,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (12 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22179,7 +22200,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22199,33 +22220,33 @@ 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (251 ms total) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (57 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (2 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (5 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (7 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (12 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (8 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (9 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (7 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (7 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 @@ -22233,20 +22254,20 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (5 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (71 ms total) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -1131080 +53: Setting the LD random seed to -218255505 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (24 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to 2005849479 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (28 ms) +53: Setting the LD random seed to -201732295 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22268,7 +22289,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -272630795 +53: Setting the LD random seed to -1627457859 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22276,7 +22297,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1132464264 +53: Setting gen_seed to 1700691371 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22314,7 +22335,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2113848319 +53: Setting the LD random seed to -16974997 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22322,7 +22343,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1103246343 +53: Setting gen_seed to 2146435005 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22360,7 +22381,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1091641859 +53: Setting the LD random seed to -1089603601 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22368,7 +22389,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -270603834 +53: Setting gen_seed to -4197893 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22384,7 +22405,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22406,7 +22427,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -13246851 +53: Setting the LD random seed to -109195287 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22414,7 +22435,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -2491393 +53: Setting gen_seed to -1669401620 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22432,10 +22453,10 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -1620445697 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (21 ms) +53: Setting the LD random seed to -1180173337 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to 2132756863 +53: Setting the LD random seed to -537039251 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22443,15 +22464,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -96707117 +53: Setting gen_seed to -107235863 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (35 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -268444375 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (27 ms) +53: Setting the LD random seed to -1785745809 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -269234313 +53: Setting the LD random seed to -839325210 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22459,12 +22480,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 536608141 +53: Setting gen_seed to -1225007621 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (24 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to 250771823 +53: Setting the LD random seed to -8481 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22472,12 +22493,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -84148226 +53: Setting gen_seed to 527171167 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (31 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -186122401 +53: Setting the LD random seed to -100734107 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22485,12 +22506,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -43057 +53: Setting gen_seed to -245760070 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (20 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -1639477 +53: Setting the LD random seed to 1707850228 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22498,12 +22519,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -193069058 +53: Setting gen_seed to 2146790139 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (20 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -1176112165 +53: Setting the LD random seed to -38961337 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22511,12 +22532,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -151031844 +53: Setting gen_seed to -134365514 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (12 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to 1073381159 +53: Setting the LD random seed to -17318209 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22524,12 +22545,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -67403777 +53: Setting gen_seed to -190054401 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (15 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -309331490 +53: Setting the LD random seed to -575680577 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22537,10 +22558,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 805304735 +53: Setting gen_seed to 1811535149 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22562,7 +22583,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -503850625 +53: Setting the LD random seed to -1747978273 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22570,7 +22591,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -830511924 +53: Setting gen_seed to -16789517 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22586,7 +22607,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22608,7 +22629,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -420913185 +53: Setting the LD random seed to -73400337 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22616,7 +22637,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -296235066 +53: Setting gen_seed to -1081245697 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22632,16 +22653,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -1694632081 +53: Setting the LD random seed to -73969 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (14 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -613581225 +53: Setting the LD random seed to -553923345 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22649,7 +22670,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -139083777 +53: Setting gen_seed to -540050511 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22665,14 +22686,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 1826025397 +53: Setting the LD random seed to 2058743803 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22694,7 +22715,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -5259278 +53: Setting the LD random seed to -1076036015 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22702,7 +22723,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1878900463 +53: Setting gen_seed to -304365697 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22718,18 +22739,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -160434337 +53: Setting the LD random seed to -70271365 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (14 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (364 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (10 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (197 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (1941 ms total) +53: [==========] 260 tests from 16 test suites ran. (784 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22772,7 +22793,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.98 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 0.82 sec test 54 Start 54: Pdb2gmx1Test @@ -22861,7 +22882,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (116 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22944,7 +22965,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (102 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23023,7 +23044,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23104,7 +23125,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (73 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23187,7 +23208,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (122 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23270,7 +23291,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23356,7 +23377,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23438,7 +23459,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23522,7 +23543,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23608,7 +23629,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (144 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23688,7 +23709,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23771,7 +23792,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23850,7 +23871,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23931,7 +23952,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24014,7 +24035,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (166 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24097,7 +24118,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (83 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24183,7 +24204,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (83 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24265,7 +24286,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24349,7 +24370,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24435,7 +24456,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (230 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24515,7 +24536,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (65 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24598,7 +24619,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (89 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24677,7 +24698,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24758,7 +24779,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (59 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24841,7 +24862,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (230 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24924,7 +24945,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (95 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25010,7 +25031,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (105 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25092,7 +25113,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (86 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25176,7 +25197,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (98 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25262,13 +25283,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (236 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2910 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (711 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (2910 ms total) +54: [==========] 30 tests from 1 test suite ran. (711 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 2.96 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.73 sec test 55 Start 55: Pdb2gmx2Test @@ -25493,7 +25514,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (65 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25712,7 +25733,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25927,7 +25948,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26144,7 +26165,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26363,7 +26384,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26582,7 +26603,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26804,7 +26825,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27022,7 +27043,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27242,7 +27263,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27464,7 +27485,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (104 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27680,7 +27701,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27899,7 +27920,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28114,7 +28135,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (57 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28331,7 +28352,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28550,7 +28571,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (164 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28769,7 +28790,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28991,7 +29012,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29209,7 +29230,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29429,7 +29450,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29651,8 +29672,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (1222 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (495 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29880,7 +29901,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (80 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30109,7 +30130,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30334,7 +30355,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30561,7 +30582,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30790,7 +30811,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31019,7 +31040,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31251,7 +31272,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (51 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31479,7 +31500,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (57 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31709,7 +31730,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31941,7 +31962,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (150 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32167,7 +32188,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (75 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32396,7 +32417,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (89 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32621,7 +32642,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (81 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32848,7 +32869,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (79 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33077,7 +33098,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (159 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33306,7 +33327,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (78 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33538,7 +33559,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (88 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33766,7 +33787,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33996,7 +34017,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (91 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34228,13 +34249,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (160 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (1673 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (483 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (2895 ms total) +55: [==========] 40 tests from 2 test suites ran. (979 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 2.94 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.00 sec test 56 Start 56: Pdb2gmx3Test @@ -34334,7 +34355,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (83 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34428,7 +34449,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34518,7 +34539,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34610,7 +34631,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34704,7 +34725,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (154 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34798,7 +34819,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34895,7 +34916,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34988,7 +35009,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -35083,7 +35104,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -35180,8 +35201,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (130 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (708 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (286 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35259,8 +35280,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (18 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (18 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (9 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35360,7 +35381,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (84 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35461,7 +35482,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35558,7 +35579,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35657,7 +35678,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35758,7 +35779,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (123 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35845,7 +35866,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35946,7 +35967,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (67 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36050,7 +36071,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (69 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36150,7 +36171,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36252,7 +36273,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36356,7 +36377,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (178 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36446,8 +36467,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (23 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (828 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (279 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36561,7 +36582,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (73 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36755,7 +36776,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (45 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (16 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36867,7 +36888,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (73 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37061,7 +37082,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (46 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37179,7 +37200,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (69 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37417,7 +37438,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (55 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37523,7 +37544,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (67 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37674,8 +37695,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (42 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (475 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (15 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (144 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37819,7 +37840,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (41 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37961,7 +37982,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (41 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38103,7 +38124,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (29 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38245,8 +38266,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (45 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (157 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (48 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38503,7 +38524,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (440 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (162 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38590,7 +38611,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (117 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (44 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38770,7 +38791,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (585 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (259 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38857,13 +38878,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (103 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1253 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (44 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (510 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (3441 ms total) +56: [==========] 39 tests from 6 test suites ran. (1279 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 3.48 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.29 sec test 57 Start 57: CorrelationsTest @@ -38874,26 +38895,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (75 ms) +57: [ OK ] AutocorrTest.EacNormal (13 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (32 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (9 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (65 ms) +57: [ OK ] AutocorrTest.EacCos (19 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (74 ms) +57: [ OK ] AutocorrTest.EacVector (30 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (67 ms) +57: [ OK ] AutocorrTest.EacP0 (29 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (59 ms) +57: [ OK ] AutocorrTest.EacP1 (30 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (87 ms) +57: [ OK ] AutocorrTest.EacP2 (57 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (1 ms) +57: [ OK ] AutocorrTest.EacP3 (5 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (53 ms) -57: [----------] 10 tests from AutocorrTest (519 ms total) +57: [ OK ] AutocorrTest.EacP4 (28 ms) +57: [----------] 10 tests from AutocorrTest (227 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -38903,30 +38924,30 @@ 57: [ RUN ] ExpfitTest.EffnEXPEXP 57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (6 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (10 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (11 ms) +57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES 57: [ OK ] ExpfitTest.EffnPRES (6 ms) -57: [----------] 10 tests from ExpfitTest (40 ms total) +57: [----------] 10 tests from ExpfitTest (24 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty -57: [ OK ] ManyAutocorrelationTest.Empty (4 ms) -57: [----------] 1 test from ManyAutocorrelationTest (4 ms total) +57: [ OK ] ManyAutocorrelationTest.Empty (0 ms) +57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (573 ms total) +57: [==========] 21 tests from 3 test suites ran. (255 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.61 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.28 sec test 58 Start 58: AnalysisDataUnitTests @@ -38948,7 +38969,7 @@ 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly -58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (4 ms) +58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly @@ -38961,7 +38982,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (5 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38980,7 +39001,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (0 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -38999,7 +39020,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -39015,10 +39036,10 @@ 58: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData -58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (4 ms) +58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (5 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -39033,18 +39054,18 @@ 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest -58: [ OK ] AverageModuleTest.BasicTest (1 ms) +58: [ OK ] AverageModuleTest.BasicTest (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData -58: [ OK ] AverageModuleTest.HandlesMultipointData (3 ms) +58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (10 ms) +58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeXAxis 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (17 ms total) +58: [----------] 6 tests from AverageModuleTest (4 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest @@ -39079,12 +39100,12 @@ 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (7 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (3 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (11 ms total) +58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) +58: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -39092,19 +39113,19 @@ 58: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (1 ms) -58: [----------] 3 tests from BinAverageModuleTest (1 ms total) +58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) +58: [----------] 3 tests from BinAverageModuleTest (2 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -58: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) +58: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -39112,13 +39133,13 @@ 58: [ RUN ] LifetimeModuleTest.CumulativeTest 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets -58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (1 ms total) +58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (1 ms) +58: [----------] 3 tests from LifetimeModuleTest (2 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (51 ms total) +58: [==========] 69 tests from 14 test suites ran. (34 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.09 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.06 sec test 59 Start 59: CoordinateIOTests @@ -39139,8 +39160,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (13 ms) -59: [----------] 1 test from OutputSelectorDeathTest (13 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms) +59: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39154,7 +39175,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39166,7 +39187,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39178,7 +39199,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39200,10 +39221,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (8 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39252,7 +39273,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39264,7 +39285,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.AddsNewAtoms (4 ms) +59: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39276,7 +39297,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) +59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39288,7 +39309,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms) +59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39300,7 +39321,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) +59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) 59: [----------] 5 tests from SetAtomsTest (8 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest @@ -39334,7 +39355,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39346,7 +39367,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (5 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39358,7 +39379,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39370,7 +39391,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39382,7 +39403,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39394,8 +39415,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (8 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (17 ms total) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (9 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39409,7 +39430,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39421,7 +39442,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39433,8 +39454,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39489,7 +39510,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39511,7 +39532,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39533,8 +39554,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39548,7 +39569,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (13 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39560,7 +39581,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39572,8 +39593,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (14 ms total) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -39596,7 +39617,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39608,8 +39629,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (8 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (9 ms total) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -39634,7 +39655,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39646,8 +39667,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -39672,7 +39693,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39684,7 +39705,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39696,7 +39717,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39712,9 +39733,9 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (87 ms total) +59: [==========] 67 tests from 20 test suites ran. (60 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.14 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.08 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39736,7 +39757,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (13 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -39749,7 +39770,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesDihedrals (3 ms) +60: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: @@ -39762,7 +39783,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (4 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: @@ -39788,7 +39809,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (5 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -39801,7 +39822,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -39816,7 +39837,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (5 ms) +60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: @@ -39829,7 +39850,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (4 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39842,7 +39863,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (3 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -39855,7 +39876,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: @@ -39868,8 +39889,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms) -60: [----------] 11 tests from AngleModuleTest (48 ms total) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +60: [----------] 11 tests from AngleModuleTest (32 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39880,7 +39901,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (3 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -39889,7 +39910,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39898,7 +39919,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (3 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39907,7 +39928,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39916,12 +39937,12 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (6 ms) -60: [----------] 5 tests from ClustsizeTest (15 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +60: [----------] 5 tests from ClustsizeTest (8 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (7 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -39952,7 +39973,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (10 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39960,13 +39981,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (38 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (7 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39981,7 +40002,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (46 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (16 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -40000,7 +40021,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (6 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -40021,7 +40042,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (11 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -40038,7 +40059,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (8 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -40055,7 +40076,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (28 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -40072,7 +40093,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (18 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -40089,8 +40110,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (16 ms) -60: [----------] 6 tests from DistanceModuleTest (90 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +60: [----------] 6 tests from DistanceModuleTest (21 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -40098,13 +40119,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (15 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (17 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40173,7 +40194,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (78 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40230,8 +40251,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (85 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (164 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (38 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (81 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40247,7 +40268,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (17 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40275,7 +40296,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40289,7 +40310,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -40329,7 +40350,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1140994198 +60: Setting the LD random seed to -153681996 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40358,7 +40379,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (78 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (13 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -40398,7 +40419,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -1573185 +60: Setting the LD random seed to 1542796719 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40427,7 +40448,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (31 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (13 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40463,7 +40484,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -645924875 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1627423759 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40492,7 +40513,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (17 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (10 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -40530,7 +40551,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1227228705 +60: Setting the LD random seed to -810745985 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40559,7 +40580,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (30 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (12 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40595,7 +40616,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -555795841 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -843100164 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40624,7 +40645,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (20 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (10 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -40662,7 +40683,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -556538050 +60: Setting the LD random seed to 2147474414 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40691,7 +40712,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (26 ms) +60: [ OK ] MsdModuleTest.molTest (12 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40731,7 +40752,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1507819383 +60: Setting the LD random seed to -541794305 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40760,7 +40781,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (26 ms) +60: [ OK ] MsdModuleTest.beginFit (12 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40800,7 +40821,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -67211659 +60: Setting the LD random seed to 2063266174 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40829,7 +40850,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (23 ms) +60: [ OK ] MsdModuleTest.endFit (12 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40872,7 +40893,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -41976068 +60: Setting the LD random seed to 920124887 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40901,8 +40922,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (28 ms) -60: [----------] 13 tests from MsdModuleTest (307 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) +60: [----------] 13 tests from MsdModuleTest (114 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40917,7 +40938,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -40930,7 +40951,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40943,7 +40964,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -40969,7 +40990,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (6 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40982,7 +41003,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40995,7 +41016,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -41021,8 +41042,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (6 ms) -60: [----------] 9 tests from PairDistanceModuleTest (27 ms total) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -41037,12 +41058,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (28 ms) +60: [ OK ] RdfModuleTest.BasicTest (9 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (17 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -41055,7 +41076,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (18 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -41068,7 +41089,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (10 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (4 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -41081,8 +41102,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (21 ms) -60: [----------] 5 tests from RdfModuleTest (96 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (11 ms) +60: [----------] 5 tests from RdfModuleTest (43 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41128,7 +41149,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (30 ms) +60: [ OK ] SasaModuleTest.BasicTest (5 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41172,7 +41193,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (10 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41216,7 +41237,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41260,7 +41281,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (16 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41304,8 +41325,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (13 ms) -60: [----------] 5 tests from SasaModuleTest (78 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +60: [----------] 5 tests from SasaModuleTest (18 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41322,7 +41343,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (10 ms) +60: [ OK ] SelectModuleTest.BasicTest (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41352,7 +41373,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (13 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41367,7 +41388,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41382,7 +41403,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -41395,7 +41416,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) +60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: @@ -41408,7 +41429,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (5 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -41421,8 +41442,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) -60: [----------] 8 tests from SelectModuleTest (39 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) +60: [----------] 8 tests from SelectModuleTest (11 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41430,13 +41451,13 @@ 60: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 60: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -60: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (4 ms) +60: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints12 60: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints32 60: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints42 -60: [ OK ] SurfaceAreaTest.SurfacePoints42 (7 ms) +60: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 60: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100Points @@ -41445,7 +41466,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (16 ms total) +60: [----------] 10 tests from SurfaceAreaTest (4 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41507,7 +41528,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -60: Setting the LD random seed to -984720538 +60: Setting the LD random seed to 1875373695 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41521,8 +41542,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (293 ms) -60: [----------] 4 tests from TopologyInformation (295 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (161 ms) +60: [----------] 4 tests from TopologyInformation (163 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41539,7 +41560,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (6 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41554,7 +41575,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41569,7 +41590,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41584,8 +41605,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (5 ms) -60: [----------] 4 tests from TrajectoryModuleTest (18 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41638,7 +41659,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (39 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41671,7 +41692,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41704,7 +41725,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41737,7 +41758,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41770,7 +41791,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41803,7 +41824,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41836,7 +41857,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41869,7 +41890,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41902,7 +41923,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41935,7 +41956,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (29 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41968,7 +41989,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42001,7 +42022,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42034,7 +42055,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42067,7 +42088,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42100,7 +42121,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42133,7 +42154,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42166,7 +42187,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42199,7 +42220,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42232,7 +42253,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42265,7 +42286,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42298,7 +42319,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42331,7 +42352,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42364,7 +42385,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42397,7 +42418,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42430,7 +42451,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42463,7 +42484,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42496,7 +42517,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42529,7 +42550,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42562,7 +42583,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42595,7 +42616,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42628,7 +42649,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42661,7 +42682,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42694,7 +42715,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42727,7 +42748,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42760,7 +42781,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42793,7 +42814,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42826,7 +42847,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42859,7 +42880,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42892,7 +42913,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42925,7 +42946,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42958,7 +42979,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42991,7 +43012,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43024,7 +43045,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43057,7 +43078,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43090,7 +43111,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43123,7 +43144,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43156,7 +43177,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43189,7 +43210,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43222,7 +43243,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43255,7 +43276,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43288,7 +43309,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43321,7 +43342,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43354,7 +43375,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43387,7 +43408,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (31 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43420,7 +43441,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43453,7 +43474,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43486,7 +43507,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43519,7 +43540,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43552,7 +43573,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43585,7 +43606,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43618,7 +43639,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43684,7 +43705,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43717,7 +43738,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43750,7 +43771,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43783,7 +43804,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43816,7 +43837,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43849,7 +43870,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43882,7 +43903,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43915,7 +43936,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43948,7 +43969,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43981,7 +44002,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44014,7 +44035,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44047,7 +44068,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44080,7 +44101,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44113,7 +44134,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44146,7 +44167,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44179,7 +44200,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44212,7 +44233,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44245,7 +44266,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44278,7 +44299,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44311,7 +44332,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44344,7 +44365,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44377,7 +44398,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44410,7 +44431,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44443,7 +44464,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44476,7 +44497,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44509,7 +44530,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44542,7 +44563,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44575,7 +44596,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44608,7 +44629,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44641,7 +44662,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44674,7 +44695,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44707,7 +44728,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44740,7 +44761,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44773,7 +44794,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44806,7 +44827,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44839,7 +44860,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44872,7 +44893,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44905,7 +44926,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44938,7 +44959,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44971,7 +44992,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45004,7 +45025,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45037,7 +45058,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45070,7 +45091,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45103,7 +45124,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45136,7 +45157,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45169,7 +45190,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45202,7 +45223,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45235,7 +45256,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45268,7 +45289,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45301,7 +45322,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45334,7 +45355,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45367,7 +45388,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45400,7 +45421,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45433,7 +45454,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45466,7 +45487,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45499,7 +45520,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45532,7 +45553,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45565,7 +45586,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45598,7 +45619,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (34 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45631,7 +45652,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45664,7 +45685,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (35 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45697,7 +45718,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (31 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45730,7 +45751,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45763,7 +45784,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45796,7 +45817,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (34 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45829,7 +45850,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (29 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45862,7 +45883,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45895,7 +45916,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45928,7 +45949,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45961,7 +45982,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45994,7 +46015,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46027,7 +46048,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46060,7 +46081,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (32 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46093,7 +46114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46126,7 +46147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46159,7 +46180,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46192,7 +46213,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46225,7 +46246,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46258,7 +46279,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46291,7 +46312,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46324,7 +46345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46357,7 +46378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46390,7 +46411,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (33 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46423,7 +46444,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46456,7 +46477,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (29 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46489,7 +46510,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46522,7 +46543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46555,7 +46576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (31 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46588,7 +46609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46621,7 +46642,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46654,7 +46675,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46687,7 +46708,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46720,7 +46741,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46753,7 +46774,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46786,7 +46807,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46819,7 +46840,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46852,7 +46873,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46885,7 +46906,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46918,7 +46939,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46951,7 +46972,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46984,7 +47005,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47017,7 +47038,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47083,7 +47104,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47116,7 +47137,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47149,7 +47170,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47182,7 +47203,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47215,7 +47236,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47248,7 +47269,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47281,7 +47302,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47314,7 +47335,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47347,7 +47368,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47380,7 +47401,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47413,7 +47434,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47446,7 +47467,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47479,7 +47500,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47512,7 +47533,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47545,7 +47566,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47578,7 +47599,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47611,7 +47632,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47644,7 +47665,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47677,7 +47698,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47710,7 +47731,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47743,7 +47764,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47776,7 +47797,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47809,7 +47830,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47842,7 +47863,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47875,7 +47896,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47908,7 +47929,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47941,8 +47962,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (18 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (3756 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1937 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47950,20 +47971,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (21 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (8 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (38 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47983,7 +48004,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (23 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48001,7 +48022,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48019,7 +48040,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (14 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48037,7 +48058,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (23 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48055,7 +48076,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48073,7 +48094,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (19 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48091,7 +48112,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48109,7 +48130,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (20 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48127,7 +48148,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (27 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48145,7 +48166,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (27 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48163,7 +48184,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (14 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48181,7 +48202,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (19 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48199,7 +48220,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (24 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48217,7 +48238,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48235,7 +48256,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48253,7 +48274,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48271,7 +48292,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48289,7 +48310,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (19 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48307,7 +48328,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48325,7 +48346,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (19 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48343,7 +48364,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48361,7 +48382,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48379,7 +48400,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48397,7 +48418,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48415,7 +48436,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (24 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48433,7 +48454,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48451,7 +48472,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48469,7 +48490,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48487,7 +48508,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48505,7 +48526,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48523,7 +48544,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48541,7 +48562,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48560,7 +48581,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (152 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48579,7 +48600,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (221 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48598,7 +48619,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (143 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48617,7 +48638,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (159 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48636,7 +48657,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (170 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48655,7 +48676,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (167 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48674,7 +48695,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (225 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48693,7 +48714,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (181 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48712,7 +48733,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (192 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48731,7 +48752,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (233 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48750,7 +48771,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (190 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48769,7 +48790,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (238 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48788,7 +48809,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (200 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48807,7 +48828,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (210 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48826,7 +48847,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (234 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48845,7 +48866,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (223 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48865,7 +48886,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (192 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48885,7 +48906,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (203 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48905,7 +48926,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (185 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48925,7 +48946,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (181 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48945,7 +48966,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (233 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48965,7 +48986,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (217 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48985,7 +49006,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (227 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49005,7 +49026,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (195 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49025,7 +49046,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (173 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49045,7 +49066,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (206 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49065,7 +49086,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (191 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49085,7 +49106,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (113 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49105,7 +49126,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (232 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49125,7 +49146,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (223 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49145,7 +49166,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (222 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49165,7 +49186,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (207 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49183,7 +49204,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (168 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49201,7 +49222,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (209 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49219,7 +49240,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (172 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49237,7 +49258,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (183 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49255,7 +49276,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (195 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49273,7 +49294,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (217 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49291,7 +49312,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (254 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49309,7 +49330,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (184 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49327,7 +49348,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (241 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49345,7 +49366,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (176 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49363,7 +49384,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (178 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49381,7 +49402,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (212 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49399,7 +49420,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (164 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49417,7 +49438,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (212 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49435,7 +49456,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (225 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49453,7 +49474,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (256 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49471,7 +49492,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (163 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49489,7 +49510,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (205 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49507,7 +49528,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (169 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49525,7 +49546,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (160 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49543,7 +49564,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (194 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49561,7 +49582,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (170 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49579,7 +49600,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (122 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49597,7 +49618,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (184 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49615,7 +49636,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (264 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49633,7 +49654,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (166 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49651,7 +49672,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (248 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49669,7 +49690,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (345 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49687,7 +49708,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (231 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49705,7 +49726,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (208 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49723,7 +49744,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (288 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49741,8 +49762,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (169 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (14470 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (37 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (2939 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49768,7 +49789,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (23 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49800,7 +49821,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (462 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (158 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49824,7 +49845,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (16 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49856,13 +49877,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (104 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (608 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (36 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (207 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (20146 ms total) +60: [==========] 393 tests from 21 test suites ran. (5637 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 20.19 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.67 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49887,8 +49908,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (46 ms) -61: [----------] 1 test from DhdlTest (46 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (4 ms) +61: [----------] 1 test from DhdlTest (4 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -49899,8 +49920,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (41 ms) -61: [----------] 1 test from OriresTest (41 ms total) +61: [ OK ] OriresTest.ExtractOrires (5 ms) +61: [----------] 1 test from OriresTest (5 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49931,7 +49952,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (2 ms) +61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -50046,7 +50067,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (5 ms total) +61: [----------] 5 tests from EnergyTest (4 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -50072,7 +50093,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (104 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (19 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50096,7 +50117,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (100 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (21 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50120,13 +50141,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (83 ms) -61: [----------] 3 tests from ViscosityTest (288 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (21 ms) +61: [----------] 3 tests from ViscosityTest (63 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (382 ms total) +61: [==========] 12 tests from 5 test suites ran. (78 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.43 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.09 sec test 62 Start 62: ToolUnitTests @@ -50166,7 +50187,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1645027333 +62: Setting the LD random seed to -20987571 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50196,7 +50217,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -1645027333 +62: ld-seed = -20987571 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -53101,21 +53122,21 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (37 ms) +62: [ OK ] DumpTest.WorksWithTpr (4 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (38 ms total) +62: [----------] 2 tests from DumpTest (5 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (8 ms) +62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (9 ms total) +62: [----------] 3 tests from HelpwritingTest (0 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53145,7 +53166,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (7 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53194,7 +53215,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNotProtein (13 ms) +62: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53294,7 +53315,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (22 ms total) +62: [----------] 7 tests from GmxMakeNdx (4 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53327,7 +53348,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1514143825 +62: Setting the LD random seed to -1476670466 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53400,7 +53421,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -1477035015 +62: Setting the LD random seed to -4353 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53450,7 +53471,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (174 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (159 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53485,7 +53506,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -856818703 +62: Setting the LD random seed to -5205398 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53517,7 +53538,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (213 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (158 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53553,7 +53574,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -1610745349 +62: Setting the LD random seed to -43229314 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53584,7 +53605,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (239 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (158 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53619,7 +53640,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to 763284942 +62: Setting the LD random seed to 2126450557 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53633,8 +53654,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (299 ms) -62: [----------] 4 tests from ConvertTprTest (927 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (159 ms) +62: [----------] 4 tests from ConvertTprTest (635 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53672,7 +53693,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -19991681 +62: Setting the LD random seed to -1218445827 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53684,8 +53705,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (318 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (318 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (161 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (161 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53794,7 +53815,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (4 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53873,7 +53894,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53991,7 +54012,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (6 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54239,12 +54260,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (13 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (1956 ms total) +62: [==========] 63 tests from 8 test suites ran. (1177 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 2.00 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.20 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54305,7 +54326,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -63: Setting the LD random seed to 1404870395 +63: Setting the LD random seed to -809591873 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54320,8 +54341,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (432 ms) -63: [----------] 1 test from ConvertTprTest (432 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (211 ms) +63: [----------] 1 test from ConvertTprTest (211 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54378,7 +54399,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -63: Setting the LD random seed to 1610546678 +63: Setting the LD random seed to -694817804 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54391,13 +54412,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (423 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (423 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (152 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (152 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (856 ms total) +63: [==========] 2 tests from 2 test suites ran. (364 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.90 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.39 sec test 64 Start 64: FileIOTests @@ -54427,7 +54448,7 @@ 64: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (0 ms total) +64: [----------] 2 tests from FileMD5Test (1 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -54461,8 +54482,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (34 ms) -64: [----------] 4 tests from MatioTest (34 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (3 ms) +64: [----------] 4 tests from MatioTest (3 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -54481,8 +54502,8 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -64: [----------] 4 tests from MrcDensityMap (0 ms total) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -54595,7 +54616,7 @@ 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -55332,9 +55353,9 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (40 ms total) +64: [==========] 421 tests from 17 test suites ran. (12 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.09 sec +64/92 Test #64: FileIOTests ............................... Passed 0.04 sec test 65 Start 65: SelectionUnitTests @@ -55352,9 +55373,9 @@ 65: [ RUN ] IndexBlockTest.CreatesUnknownBlock 65: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 65: [ RUN ] IndexBlockTest.CreatesAtomBlock -65: [ OK ] IndexBlockTest.CreatesAtomBlock (1 ms) +65: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 65: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology -65: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (1 ms) +65: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 65: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology @@ -55362,7 +55383,7 @@ 65: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 65: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 65: [ RUN ] IndexBlockTest.CreatesSingleBlock -65: [ OK ] IndexBlockTest.CreatesSingleBlock (1 ms) +65: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 65: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive @@ -55379,32 +55400,32 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (6 ms total) +65: [----------] 15 tests from IndexBlockTest (2 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock 65: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom -65: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (1 ms) +65: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 65: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue -65: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (2 ms) +65: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -65: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (3 ms) +65: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 65: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 65: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 65: [ RUN ] IndexMapTest.InitializesMoleculeBlock 65: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsSingleBlock -65: [ OK ] IndexMapTest.MapsSingleBlock (3 ms) +65: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocks 65: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (12 ms total) +65: [----------] 11 tests from IndexMapTest (3 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -55417,23 +55438,23 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (13 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (23 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (17 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (18 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (37 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (28 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -55446,21 +55467,21 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (88 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (92 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions -65: [ OK ] PositionCalculationTest.ComputesAtomPositions (9 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (4 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions -65: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (6 ms) +65: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -65: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (3 ms) +65: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 65: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax @@ -55474,8 +55495,8 @@ 65: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (6 ms) -65: [----------] 13 tests from PositionCalculationTest (33 ms total) +65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) +65: [----------] 13 tests from PositionCalculationTest (2 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -55491,7 +55512,7 @@ 65: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 65: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions -65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (10 ms) +65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 @@ -55531,7 +55552,7 @@ 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 -65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (2 ms) +65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 65: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 @@ -55544,15 +55565,15 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (18 ms total) +65: [----------] 33 tests from SelectionCollectionTest (7 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (1 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (3 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (3 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups @@ -55562,26 +55583,26 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus -65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (6 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (4 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (7 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively -65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (7 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (37 ms total) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 65: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (7 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr 65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex @@ -55591,9 +55612,9 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (5 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesChain 65: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMass @@ -55601,7 +55622,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesCharge 65: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -65: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (6 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 65: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy @@ -55609,7 +55630,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesBeta 65: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResname -65: [ OK ] SelectionCollectionDataTest.HandlesResname (6 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue @@ -55621,27 +55642,27 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (4 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (3 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (7 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (13 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (6 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (10 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -55657,7 +55678,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 65: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching @@ -55665,7 +55686,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -65: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (5 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 65: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions @@ -55675,7 +55696,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (5 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic @@ -55683,7 +55704,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables @@ -55711,20 +55732,20 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (9 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (123 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (31 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 65: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired -65: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (3 ms) +65: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 65: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 65: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired @@ -55755,7 +55776,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (6 ms total) +65: [----------] 17 tests from SelectionOptionTest (2 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -55779,9 +55800,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (330 ms total) +65: [==========] 201 tests from 11 test suites ran. (148 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.35 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.17 sec test 66 Start 66: MdrunOutputTests @@ -55792,8 +55813,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (26 ms) -66: [----------] 1 test from MdrunTest (26 ms total) +66: [ OK ] MdrunTest.WritesHelp (17 ms) +66: [----------] 1 test from MdrunTest (17 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55825,7 +55846,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -268968065 +66: Setting the LD random seed to -805896217 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55848,9 +55869,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.064 0.032 199.6 +66: Time: 0.005 0.002 194.8 66: (ns/day) (hour/ns) -66: Performance: 5.383 4.459 +66: Performance: 69.264 0.347 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55865,7 +55886,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (86 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (11 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55895,7 +55916,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1109733547 +66: Setting the LD random seed to -1303068674 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55917,13 +55938,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 22 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.063 0.032 199.6 +66: Time: 0.001 0.001 185.5 66: (ns/day) (hour/ns) -66: Performance: 5.459 4.396 +66: Performance: 250.961 0.096 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55938,7 +55956,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (47 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (8 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55968,7 +55986,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -70254979 +66: Setting the LD random seed to -1360825412 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55990,13 +56008,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 29 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.064 0.032 199.6 +66: Time: 0.001 0.001 185.3 66: (ns/day) (hour/ns) -66: Performance: 5.410 4.436 +66: Performance: 275.162 0.087 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -56011,8 +56026,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (48 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (181 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (7 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (27 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -56064,14 +56079,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 10 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.274 0.137 199.9 +66: Time: 0.002 0.001 190.8 66: (ns/day) (hour/ns) -66: Performance: 10.729 2.237 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (158 ms) +66: Performance: 1699.943 0.014 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (6 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56122,11 +56134,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.275 0.138 199.9 +66: Time: 0.003 0.001 196.1 66: (ns/day) (hour/ns) -66: Performance: 10.679 2.247 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (168 ms) -66: [----------] 2 tests from Argon12/OutputFiles (326 ms total) +66: Performance: 1095.606 0.022 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) +66: [----------] 2 tests from Argon12/OutputFiles (13 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56152,7 +56164,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -205527425 +66: Setting the LD random seed to 1726855159 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56174,14 +56186,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 37 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.049 0.025 199.4 +66: Time: 0.006 0.003 196.9 66: (ns/day) (hour/ns) -66: Performance: 24.570 0.977 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (50 ms) +66: Performance: 206.455 0.116 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56205,7 +56214,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1074005057 +66: Setting the LD random seed to -203706889 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56228,10 +56237,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.064 0.032 199.7 +66: Time: 0.005 0.003 196.4 66: (ns/day) (hour/ns) -66: Performance: 18.823 1.275 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (111 ms) +66: Performance: 238.458 0.101 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56255,7 +56264,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -2281477 +66: Setting the LD random seed to 838622847 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56278,11 +56287,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.072 0.036 199.7 +66: Time: 0.003 0.002 195.2 66: (ns/day) (hour/ns) -66: Performance: 16.740 1.434 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (107 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (270 ms total) +66: Performance: 356.681 0.067 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (23 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56308,7 +56317,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -271876161 +66: Setting the LD random seed to -1142984721 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56330,14 +56339,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 17 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.561 0.280 200.0 +66: Time: 0.001 0.001 190.4 66: (ns/day) (hour/ns) -66: Performance: 0.924 25.961 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (372 ms) +66: Performance: 390.785 0.061 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56369,7 +56375,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -537035061 +66: Setting the LD random seed to -145236579 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56392,10 +56398,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.069 0.034 199.8 +66: Time: 0.001 0.001 189.8 66: (ns/day) (hour/ns) -66: Performance: 7.550 3.179 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (62 ms) +66: Performance: 378.144 0.063 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56419,7 +56425,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -7606404 +66: Setting the LD random seed to 1979710289 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56441,20 +56447,17 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 44 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.089 0.044 199.8 +66: Time: 0.001 0.001 190.4 66: (ns/day) (hour/ns) -66: Performance: 5.830 4.117 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (66 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (501 ms total) +66: Performance: 384.564 0.062 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (1363 ms total) +66: [==========] 12 tests from 5 test suites ran. (138 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 1.41 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.16 sec test 67 Start 67: MdrunModulesTests @@ -56491,14 +56494,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -536870969 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1275504338 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (22 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (11 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56526,18 +56529,18 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1845485437 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -67158065 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (10 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (15 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56567,18 +56570,18 @@ 67: Maximum force = 6.1322017e+03 on atom 2 67: Norm of force = 1.7702150e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -545311829 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -290032386 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (10 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (26 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56606,14 +56609,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1210286082 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -637665443 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (46 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (10 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56641,25 +56644,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2004674289 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -369100801 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (26 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (9 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -605028569 +67: Setting the LD random seed to -67108998 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (18 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (10 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56686,7 +56689,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -608267809 +67: Setting the LD random seed to 1266253525 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56706,13 +56709,10 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 28 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.045 0.023 199.6 +67: Time: 0.005 0.003 194.2 67: (ns/day) (hour/ns) -67: Performance: 11.425 2.101 +67: Performance: 101.880 0.236 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -56731,12 +56731,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.059 0.030 199.7 +67: Time: 0.002 0.001 188.4 67: (ns/day) (hour/ns) -67: Performance: 14.503 1.655 +67: Performance: 363.843 0.066 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (70 ms) -67: [----------] 9 tests from DensityFittingTest (237 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (16 ms) +67: [----------] 9 tests from DensityFittingTest (98 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56776,15 +56776,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 57 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.010 0.005 199.0 +67: Time: 0.000 0.000 184.4 67: (ns/day) (hour/ns) -67: Performance: 17.050 1.408 +67: Performance: 333.077 0.072 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -277356676 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -269490599 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56795,7 +56795,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (19 ms) +67: [ OK ] MimicTest.OneQuantumMol (8 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56833,15 +56833,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 61 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.010 0.005 199.0 +67: Time: 0.000 0.000 183.9 67: (ns/day) (hour/ns) -67: Performance: 16.971 1.414 +67: Performance: 360.944 0.066 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33604655 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2112876415 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56852,7 +56852,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (16 ms) +67: [ OK ] MimicTest.AllQuantumMol (7 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56890,15 +56890,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 24 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.012 199.5 +67: Time: 0.000 0.000 184.3 67: (ns/day) (hour/ns) -67: Performance: 7.408 3.240 +67: Performance: 379.861 0.063 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 798567167 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1166181709 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56909,7 +56909,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (22 ms) +67: [ OK ] MimicTest.TwoQuantumMol (6 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56947,15 +56947,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 51 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.011 0.006 199.2 +67: Time: 0.001 0.000 190.8 67: (ns/day) (hour/ns) -67: Performance: 14.978 1.602 +67: Performance: 244.197 0.098 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 612351566 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -688391283 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56974,8 +56974,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (22 ms) -67: [----------] 4 tests from MimicTest (82 ms total) +67: [ OK ] MimicTest.BondCuts (13 ms) +67: [----------] 4 tests from MimicTest (36 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -57013,11 +57013,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 36385. +67: IMD: Listening for IMD connection on port 57877. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -549716081 +67: Setting the LD random seed to -470029322 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -57039,14 +57039,11 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 12 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.050 0.025 199.5 +67: Time: 0.001 0.001 187.5 67: (ns/day) (hour/ns) -67: Performance: 20.810 1.153 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (156 ms) +67: Performance: 934.792 0.026 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (62 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -57079,7 +57076,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 51273. +67: IMD: Listening for IMD connection on port 42089. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -57095,7 +57092,7 @@ 67: Potential Energy = 1.1977061e+03 67: Maximum force = 1.7794875e+04 on atom 9 67: Norm of force = 7.8732895e+03 -67: Setting the LD random seed to -169508969 +67: Setting the LD random seed to -1157664029 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -57104,13 +57101,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (126 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (282 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (51 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (113 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (635 ms total) +67: [==========] 15 tests from 3 test suites ran. (286 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.67 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.31 sec test 68 Start 68: MdrunIOTests @@ -57141,7 +57138,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1648382481 +68: Setting the LD random seed to -318783505 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57160,7 +57157,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -57188,7 +57185,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1615347761 +68: Setting the LD random seed to -1615946045 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57207,7 +57204,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (4 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (6 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -57241,7 +57238,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2064606843 +68: Setting the LD random seed to -1124435652 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57260,9 +57257,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -673197137 +68: Setting the LD random seed to 2144262015 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57281,7 +57278,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (38 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57305,7 +57302,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to 1609243965 +68: Setting the LD random seed to -268970947 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57324,7 +57321,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (3 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (6 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -57355,7 +57352,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -541131093 +68: Setting the LD random seed to -1644495633 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57374,7 +57371,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (8 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (7 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -57400,7 +57397,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -20996745 +68: 2 3 2 Setting the LD random seed to -1143668804 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57417,9 +57414,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (7 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -134283274 +68: Setting the LD random seed to 1311635119 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57428,8 +57425,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (12 ms) -68: [----------] 9 tests from GromppTest (82 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (8 ms) +68: [----------] 9 tests from GromppTest (58 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57456,7 +57453,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1608376287 +68: Setting the LD random seed to -1401590018 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57478,13 +57475,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.5 +68: Time: 0.005 0.003 195.2 68: (ns/day) (hour/ns) -68: Performance: 11.126 2.157 +68: Performance: 92.904 0.258 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -57520,14 +57514,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.5 +68: Time: 0.002 0.001 188.0 68: (ns/day) (hour/ns) -68: Performance: 10.524 2.281 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (73 ms) +68: Performance: 286.775 0.084 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (18 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57553,8 +57544,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -1515817 +68: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -153136723 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57574,13 +57565,15 @@ 68: 68: This run will generate roughly 0 Mb of data 68: -68: NOTE: 28 % of the run time was spent in pair search, +68: Writing final coordinates. +68: +68: NOTE: 36 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.021 199.5 +68: Time: 0.008 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 8.390 2.861 +68: Performance: 2166.904 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 102 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -57595,7 +57588,7 @@ 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). +68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps @@ -57617,10 +57610,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.015 0.508 200.0 +68: Time: 0.001 0.001 187.0 68: (ns/day) (hour/ns) -68: Performance: 17.357 1.383 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (539 ms) +68: Performance: 367.285 0.065 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57645,7 +57638,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1143743117 +68: Setting the LD random seed to -12642855 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57667,13 +57660,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.4 +68: Time: 0.001 0.001 186.0 68: (ns/day) (hour/ns) -68: Performance: 12.183 1.970 +68: Performance: 421.545 0.057 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -57709,13 +57699,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.020 199.7 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 12.657 1.896 +68: Performance: 435.214 0.055 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 6 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -57751,13 +57738,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.6 +68: Time: 0.001 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 14.655 1.638 +68: Performance: 432.960 0.055 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 8 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -57793,13 +57777,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.6 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 13.738 1.747 +68: Performance: 441.219 0.054 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57814,14 +57795,11 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 42 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.001 0.000 186.3 68: (ns/day) (hour/ns) -68: Performance: 12.600 1.905 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (129 ms) +68: Performance: 238.727 0.101 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (21 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57846,7 +57824,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -34675749 +68: Setting the LD random seed to -537137677 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57868,13 +57846,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 35 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.4 +68: Time: 0.001 0.001 186.6 68: (ns/day) (hour/ns) -68: Performance: 12.199 1.967 +68: Performance: 509.449 0.047 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -57911,10 +57886,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.6 +68: Time: 0.001 0.001 187.5 68: (ns/day) (hour/ns) -68: Performance: 13.403 1.791 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (78 ms) +68: Performance: 805.306 0.030 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (9 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57939,7 +57914,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -69944 +68: Setting the LD random seed to 1879031755 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57961,13 +57936,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 42 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.6 +68: Time: 0.001 0.000 186.9 68: (ns/day) (hour/ns) -68: Performance: 12.007 1.999 +68: Performance: 524.946 0.046 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57987,7 +57959,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (30 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -58012,7 +57984,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -673450003 +68: Setting the LD random seed to -1711636483 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -58034,13 +58006,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.6 +68: Time: 0.001 0.000 187.4 68: (ns/day) (hour/ns) -68: Performance: 9.983 2.404 +68: Performance: 532.662 0.045 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -58076,15 +58045,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.6 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 14.477 1.658 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (60 ms) -68: [----------] 6 tests from MdrunTerminationTest (912 ms total) +68: Performance: 312.763 0.077 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (9 ms) +68: [----------] 6 tests from MdrunTerminationTest (80 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58146,17 +58112,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.172 0.086 199.9 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 17.053 1.407 +68: Performance: 2043.315 0.012 68: trr version: GMX_trn_file (single precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (103 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -58217,13 +58180,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.173 0.087 199.9 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 16.961 1.415 +68: Performance: 1487.707 0.016 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (94 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (198 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (10 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58308,13 +58271,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.131 0.066 199.8 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 22.332 1.075 +68: Performance: 2092.593 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58330,13 +58290,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.7 +68: Time: 0.001 0.001 189.1 68: (ns/day) (hour/ns) -68: Performance: 22.720 1.056 +68: Performance: 1310.889 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58352,17 +58309,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 22.478 1.068 +68: Performance: 1302.512 0.018 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (153 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58445,13 +58399,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 23.716 1.012 +68: Performance: 1564.794 0.015 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58467,13 +58418,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 22.639 1.060 +68: Performance: 1449.551 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58489,17 +58437,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.8 68: (ns/day) (hour/ns) -68: Performance: 22.614 1.061 +68: Performance: 1221.075 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (150 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58582,13 +58527,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.141 0.070 199.9 +68: Time: 0.002 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 20.885 1.149 +68: Performance: 1628.064 0.015 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58604,13 +58546,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.8 +68: Time: 0.001 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 19.837 1.210 +68: Performance: 1052.433 0.023 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58626,17 +58565,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.080 0.040 199.7 +68: Time: 0.002 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 19.401 1.237 +68: Performance: 970.393 0.025 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (168 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58719,13 +58655,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.142 0.071 199.9 +68: Time: 0.002 0.001 195.5 68: (ns/day) (hour/ns) -68: Performance: 20.643 1.163 +68: Performance: 1643.702 0.015 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58741,13 +58674,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.9 +68: Time: 0.001 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 19.811 1.211 +68: Performance: 1035.394 0.023 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58763,17 +58693,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.077 0.039 199.4 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 20.184 1.189 +68: Performance: 1002.610 0.024 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (168 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58841,13 +58768,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.127 0.063 199.8 +68: Time: 0.001 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 23.143 1.037 +68: Performance: 2093.304 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58862,13 +58786,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 22.430 1.070 +68: Performance: 1349.955 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58883,17 +58804,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 22.488 1.067 +68: Performance: 1310.362 0.018 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (154 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58964,9 +58882,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.116 0.058 199.8 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 25.320 0.948 +68: Performance: 2107.627 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58984,9 +58902,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 23.989 1.000 +68: Performance: 1398.581 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -59004,13 +58922,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.033 199.7 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 23.755 1.010 +68: Performance: 1313.528 0.018 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (143 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -59082,13 +59000,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.001 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 23.599 1.017 +68: Performance: 2067.313 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59103,13 +59018,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 22.539 1.065 +68: Performance: 1383.160 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59124,17 +59036,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 22.516 1.066 +68: Performance: 1273.025 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (150 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59209,9 +59118,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.116 0.058 199.8 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 25.330 0.947 +68: Performance: 2146.548 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59229,9 +59138,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.7 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 23.567 1.018 +68: Performance: 1390.828 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59249,13 +59158,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.4 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 23.972 1.001 +68: Performance: 1299.399 0.018 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (143 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59358,13 +59267,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.138 0.069 199.8 +68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 21.298 1.127 +68: Performance: 2062.469 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59380,13 +59286,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 189.0 68: (ns/day) (hour/ns) -68: Performance: 20.380 1.178 +68: Performance: 1325.809 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59402,17 +59305,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.077 0.038 199.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 20.269 1.184 +68: Performance: 1241.054 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (168 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -59515,13 +59415,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.138 0.069 199.8 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 21.290 1.127 +68: Performance: 2018.543 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59537,13 +59434,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 20.478 1.172 +68: Performance: 1331.221 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59559,17 +59453,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.7 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 19.742 1.216 +68: Performance: 1242.000 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (169 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (10 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59672,13 +59563,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.171 0.086 199.9 +68: Time: 0.002 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 17.136 1.401 +68: Performance: 1413.629 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59694,13 +59582,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.094 0.047 199.9 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 16.458 1.458 +68: Performance: 990.431 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59716,17 +59601,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.045 199.8 +68: Time: 0.002 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 17.107 1.403 +68: Performance: 935.060 0.026 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (197 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59829,13 +59711,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.170 0.085 199.9 +68: Time: 0.002 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 17.226 1.393 +68: Performance: 1446.828 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59851,13 +59730,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.047 199.8 +68: Time: 0.002 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 16.385 1.465 +68: Performance: 989.830 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59873,17 +59749,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.002 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 17.041 1.408 +68: Performance: 869.963 0.028 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (197 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59969,13 +59842,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.138 0.069 199.8 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 21.267 1.128 +68: Performance: 2014.583 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59990,13 +59860,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.077 0.038 199.7 +68: Time: 0.001 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 20.290 1.183 +68: Performance: 1286.077 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60011,17 +59878,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 190.8 68: (ns/day) (hour/ns) -68: Performance: 20.407 1.176 +68: Performance: 1149.222 0.021 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (167 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -60110,9 +59974,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.132 0.066 199.8 +68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 22.296 1.076 +68: Performance: 1881.672 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -60130,9 +59994,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 21.650 1.109 +68: Performance: 1288.109 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -60150,13 +60014,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.036 199.7 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 21.309 1.126 +68: Performance: 1252.012 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (162 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60246,13 +60110,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.224 0.112 199.9 +68: Time: 0.002 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 13.129 1.828 +68: Performance: 1776.411 0.014 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60268,9 +60129,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.131 0.066 199.9 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 11.830 2.029 +68: Performance: 1297.848 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60286,13 +60147,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.136 0.068 199.8 +68: Time: 0.001 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 11.446 2.097 +68: Performance: 1149.222 0.021 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (273 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60385,9 +60246,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.228 0.114 199.9 +68: Time: 0.002 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 12.868 1.865 +68: Performance: 1457.094 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60405,9 +60266,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.128 0.064 199.8 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 12.092 1.985 +68: Performance: 1304.596 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60425,13 +60286,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.120 0.060 199.9 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 12.934 1.856 +68: Performance: 1223.824 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (268 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60581,9 +60442,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.588 0.294 200.0 +68: Time: 0.005 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 4.996 4.804 +68: Performance: 605.583 0.040 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60602,9 +60463,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.341 0.170 199.9 +68: Time: 0.002 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 4.562 5.261 +68: Performance: 645.073 0.037 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60623,13 +60484,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.336 0.168 199.9 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 4.627 5.187 +68: Performance: 669.848 0.036 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (738 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60779,9 +60640,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.617 0.309 200.0 +68: Time: 0.004 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 4.758 5.044 +68: Performance: 701.822 0.034 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60800,9 +60661,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.375 0.188 199.9 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 4.144 5.791 +68: Performance: 669.161 0.036 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60821,13 +60682,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.352 0.176 199.9 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 4.422 5.427 +68: Performance: 590.208 0.041 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (781 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60977,9 +60838,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.738 0.369 200.0 +68: Time: 0.005 0.002 196.1 68: (ns/day) (hour/ns) -68: Performance: 3.982 6.027 +68: Performance: 618.223 0.039 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60998,9 +60859,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.383 0.192 199.9 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 4.056 5.917 +68: Performance: 601.529 0.040 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61019,13 +60880,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.369 0.185 199.9 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 4.208 5.704 +68: Performance: 618.644 0.039 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (848 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -61175,9 +61036,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.694 0.347 200.0 +68: Time: 0.004 0.002 195.0 68: (ns/day) (hour/ns) -68: Performance: 4.233 5.669 +68: Performance: 638.602 0.038 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61196,9 +61057,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.372 0.186 199.9 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 4.178 5.744 +68: Performance: 620.055 0.039 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61217,13 +61078,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.303 0.152 199.9 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 5.129 4.680 +68: Performance: 612.487 0.039 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (780 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61356,9 +61217,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.493 0.247 199.9 +68: Time: 0.005 0.002 196.3 68: (ns/day) (hour/ns) -68: Performance: 5.954 4.031 +68: Performance: 623.416 0.038 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61376,9 +61237,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.228 0.114 199.9 +68: Time: 0.002 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 6.822 3.518 +68: Performance: 626.848 0.038 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61396,13 +61257,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.227 0.114 199.9 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 6.836 3.511 +68: Performance: 587.550 0.041 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (547 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (42 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61537,9 +61398,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.416 0.208 199.9 +68: Time: 0.004 0.002 195.9 68: (ns/day) (hour/ns) -68: Performance: 7.065 3.397 +68: Performance: 675.504 0.036 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61559,9 +61420,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.221 0.110 199.9 +68: Time: 0.002 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 7.042 3.408 +68: Performance: 665.882 0.036 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61581,13 +61442,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.221 0.111 199.9 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 7.033 3.413 +68: Performance: 603.868 0.040 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (557 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (95 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61724,9 +61585,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.869 0.435 200.0 +68: Time: 0.005 0.003 196.8 68: (ns/day) (hour/ns) -68: Performance: 3.379 7.104 +68: Performance: 543.982 0.044 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61744,9 +61605,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.496 0.248 199.9 +68: Time: 0.003 0.002 194.9 68: (ns/day) (hour/ns) -68: Performance: 3.134 7.657 +68: Performance: 508.258 0.047 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61764,13 +61625,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.531 0.265 200.0 +68: Time: 0.003 0.002 195.0 68: (ns/day) (hour/ns) -68: Performance: 2.930 8.190 +68: Performance: 489.640 0.049 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (1051 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (40 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61909,9 +61770,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.908 0.454 200.0 +68: Time: 0.005 0.003 196.8 68: (ns/day) (hour/ns) -68: Performance: 3.234 7.421 +68: Performance: 569.476 0.042 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61931,9 +61792,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.493 0.247 199.9 +68: Time: 0.003 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 3.151 7.617 +68: Performance: 531.880 0.045 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61953,14 +61814,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.3 +68: Time: 0.003 0.002 194.6 68: (ns/day) (hour/ns) -68: Performance: 46.096 0.521 +68: Performance: 517.204 0.046 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (874 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (9017 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (54 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (521 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62078,9 +61939,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.272 0.136 199.9 +68: Time: 0.003 0.002 193.7 68: (ns/day) (hour/ns) -68: Performance: 10.777 2.227 +68: Performance: 900.277 0.027 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62097,9 +61958,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.096 0.048 199.7 +68: Time: 0.003 0.002 192.9 68: (ns/day) (hour/ns) -68: Performance: 16.182 1.483 +68: Performance: 507.704 0.047 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62116,13 +61977,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.064 199.8 +68: Time: 0.002 0.001 188.7 68: (ns/day) (hour/ns) -68: Performance: 12.058 1.990 +68: Performance: 646.224 0.037 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (345 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62238,9 +62099,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.217 0.108 199.8 +68: Time: 0.003 0.002 193.4 68: (ns/day) (hour/ns) -68: Performance: 13.542 1.772 +68: Performance: 940.692 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62257,9 +62118,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.148 0.074 199.8 +68: Time: 0.002 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 10.516 2.282 +68: Performance: 690.847 0.035 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62275,17 +62136,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.140 0.070 199.8 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 11.104 2.161 +68: Performance: 657.691 0.036 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (321 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62401,9 +62259,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.323 0.162 200.0 +68: Time: 0.004 0.002 196.9 68: (ns/day) (hour/ns) -68: Performance: 9.081 2.643 +68: Performance: 728.806 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62420,9 +62278,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.183 0.091 199.9 +68: Time: 0.003 0.001 195.9 68: (ns/day) (hour/ns) -68: Performance: 8.508 2.821 +68: Performance: 526.641 0.046 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62439,13 +62297,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.180 0.090 199.8 +68: Time: 0.003 0.002 190.6 68: (ns/day) (hour/ns) -68: Performance: 8.609 2.788 +68: Performance: 508.179 0.047 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (403 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62561,9 +62419,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.323 0.162 200.0 +68: Time: 0.004 0.002 196.7 68: (ns/day) (hour/ns) -68: Performance: 9.084 2.642 +68: Performance: 705.519 0.034 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62579,13 +62437,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.187 0.094 199.9 +68: Time: 0.003 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 8.313 2.887 +68: Performance: 497.482 0.048 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62601,17 +62456,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.177 0.089 199.8 +68: Time: 0.003 0.002 190.7 68: (ns/day) (hour/ns) -68: Performance: 8.784 2.732 +68: Performance: 501.922 0.048 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (398 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (25 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62710,9 +62562,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.265 0.132 199.9 +68: Time: 0.003 0.002 194.3 68: (ns/day) (hour/ns) -68: Performance: 11.085 2.165 +68: Performance: 907.170 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62727,13 +62579,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.140 0.070 199.8 +68: Time: 0.002 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 11.078 2.166 +68: Performance: 676.097 0.035 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62749,13 +62598,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.148 0.074 199.8 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 10.468 2.293 +68: Performance: 603.756 0.040 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (364 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62856,9 +62705,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.267 0.134 199.9 +68: Time: 0.003 0.002 193.9 68: (ns/day) (hour/ns) -68: Performance: 10.980 2.186 +68: Performance: 941.555 0.025 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62876,9 +62725,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.141 0.071 199.8 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 11.024 2.177 +68: Performance: 690.409 0.035 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62895,17 +62744,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.138 0.069 199.8 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 11.230 2.137 +68: Performance: 649.829 0.037 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (477 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (103 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63007,13 +62853,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.333 0.167 199.9 +68: Time: 0.006 0.003 193.6 68: (ns/day) (hour/ns) -68: Performance: 8.806 2.725 +68: Performance: 473.564 0.051 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63029,9 +62872,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.175 0.088 199.8 +68: Time: 0.005 0.002 191.4 68: (ns/day) (hour/ns) -68: Performance: 8.873 2.705 +68: Performance: 328.052 0.073 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63046,17 +62889,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.181 0.090 199.9 +68: Time: 0.004 0.002 191.7 68: (ns/day) (hour/ns) -68: Performance: 8.599 2.791 +68: Performance: 370.035 0.065 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (421 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (56 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63161,9 +63001,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.304 0.152 199.9 +68: Time: 0.004 0.002 194.2 68: (ns/day) (hour/ns) -68: Performance: 9.656 2.485 +68: Performance: 726.828 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: @@ -63181,9 +63021,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.175 0.087 199.8 +68: Time: 0.003 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 8.903 2.696 +68: Performance: 568.402 0.042 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 68: @@ -63201,14 +63041,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.174 0.087 199.8 +68: Time: 0.003 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 8.955 2.680 +68: Performance: 548.150 0.044 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (413 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (3152 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (59 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (357 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63282,13 +63122,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.178 0.089 199.9 +68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 16.507 1.454 +68: Performance: 1925.787 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63303,13 +63140,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 34 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.105 0.052 199.8 +68: Time: 0.001 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 14.829 1.618 +68: Performance: 1298.364 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63324,17 +63158,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.100 0.050 199.8 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 15.482 1.550 +68: Performance: 1245.795 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (219 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63408,13 +63239,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.162 0.081 199.9 +68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 18.099 1.326 +68: Performance: 2149.544 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63432,9 +63260,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.045 199.8 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 17.149 1.399 +68: Performance: 1351.633 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63452,13 +63280,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 23.962 1.002 +68: Performance: 995.267 0.024 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (188 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63540,13 +63368,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.001 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 23.672 1.014 +68: Performance: 2031.858 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63561,13 +63386,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 22.596 1.062 +68: Performance: 1358.954 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63582,17 +63404,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 21.862 1.098 +68: Performance: 1292.191 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (152 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63677,9 +63496,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.116 0.058 199.8 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 25.224 0.951 +68: Performance: 2154.807 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63697,9 +63516,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 189.5 68: (ns/day) (hour/ns) -68: Performance: 24.036 0.999 +68: Performance: 1332.853 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63717,13 +63536,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.6 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 23.967 1.001 +68: Performance: 1316.179 0.018 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (143 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63795,13 +63614,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.141 0.071 199.9 +68: Time: 0.002 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 20.804 1.154 +68: Performance: 1515.148 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63816,13 +63632,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.8 +68: Time: 0.002 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 19.811 1.211 +68: Performance: 940.453 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63837,17 +63650,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.002 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 20.392 1.177 +68: Performance: 943.718 0.025 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (166 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63922,9 +63732,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.133 0.067 199.9 +68: Time: 0.002 0.001 194.6 68: (ns/day) (hour/ns) -68: Performance: 22.070 1.087 +68: Performance: 1542.462 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63942,9 +63752,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.8 +68: Time: 0.001 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 20.549 1.168 +68: Performance: 1017.943 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63962,13 +63772,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.6 +68: Time: 0.002 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 21.111 1.137 +68: Performance: 964.367 0.025 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (160 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -64040,13 +63850,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.166 0.083 199.9 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 17.707 1.355 +68: Performance: 1334.328 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64061,13 +63868,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.098 0.049 199.8 +68: Time: 0.002 0.001 194.6 68: (ns/day) (hour/ns) -68: Performance: 15.916 1.508 +68: Performance: 899.970 0.027 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64082,17 +63886,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.089 0.044 199.7 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 17.546 1.368 +68: Performance: 868.342 0.028 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (194 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -64167,9 +63968,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.159 0.080 199.9 +68: Time: 0.002 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 18.432 1.302 +68: Performance: 1412.332 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -64187,9 +63988,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.002 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 17.003 1.412 +68: Performance: 896.753 0.027 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -64207,14 +64008,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.094 0.047 199.7 +68: Time: 0.002 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 16.475 1.457 +68: Performance: 786.849 0.031 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (191 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1418 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (95 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64299,13 +64100,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.065 199.8 +68: Time: 0.003 0.001 189.5 68: (ns/day) (hour/ns) -68: Performance: 22.768 1.054 +68: Performance: 997.021 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64321,13 +64119,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 31 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.103 0.052 199.8 +68: Time: 0.002 0.001 187.9 68: (ns/day) (hour/ns) -68: Performance: 15.011 1.599 +68: Performance: 626.487 0.038 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64343,17 +64138,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.099 0.050 199.7 +68: Time: 0.002 0.001 188.5 68: (ns/day) (hour/ns) -68: Performance: 15.675 1.531 +68: Performance: 615.260 0.039 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (186 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64437,9 +64229,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.222 0.111 199.9 +68: Time: 0.003 0.002 194.4 68: (ns/day) (hour/ns) -68: Performance: 13.215 1.816 +68: Performance: 876.204 0.027 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64455,13 +64247,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 26 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.153 0.076 199.9 +68: Time: 0.003 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 10.168 2.360 +68: Performance: 546.039 0.044 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64477,18 +64266,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 26 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.155 0.077 199.8 +68: Time: 0.003 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 10.038 2.391 +68: Performance: 552.140 0.043 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (286 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (472 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (50 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64562,13 +64348,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.225 0.112 199.9 +68: Time: 0.002 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 13.068 1.837 +68: Performance: 1556.098 0.015 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64584,9 +64367,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.116 0.058 199.8 +68: Time: 0.001 0.001 188.7 68: (ns/day) (hour/ns) -68: Performance: 13.374 1.795 +68: Performance: 1037.040 0.023 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64602,13 +64385,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.127 0.063 199.8 +68: Time: 0.002 0.001 189.0 68: (ns/day) (hour/ns) -68: Performance: 12.270 1.956 +68: Performance: 932.921 0.026 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (280 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (17 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64680,13 +64463,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.237 0.119 199.9 +68: Time: 0.002 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 12.382 1.938 +68: Performance: 1623.345 0.015 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64702,9 +64482,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.144 0.072 199.8 +68: Time: 0.001 0.001 188.2 68: (ns/day) (hour/ns) -68: Performance: 10.819 2.218 +68: Performance: 1017.626 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64719,17 +64499,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.128 0.064 199.8 +68: Time: 0.002 0.001 189.5 68: (ns/day) (hour/ns) -68: Performance: 12.171 1.972 +68: Performance: 963.798 0.025 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (289 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (15 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64811,13 +64588,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.229 0.115 199.9 +68: Time: 0.002 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 12.810 1.874 +68: Performance: 1662.778 0.014 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64832,13 +64606,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.071 199.8 +68: Time: 0.001 0.001 188.3 68: (ns/day) (hour/ns) -68: Performance: 10.892 2.203 +68: Performance: 995.875 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64857,13 +64628,13 @@ 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.108 0.054 199.8 +68: Time: 0.002 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 14.346 1.673 +68: Performance: 710.874 0.034 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (270 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (15 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -64945,13 +64716,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.220 0.110 199.9 +68: Time: 0.002 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 13.372 1.795 +68: Performance: 1649.423 0.015 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64966,13 +64734,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 24 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.002 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 12.535 1.915 +68: Performance: 697.198 0.034 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64987,17 +64752,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.100 0.050 199.8 +68: Time: 0.002 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 15.487 1.550 +68: Performance: 914.864 0.026 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (260 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (16 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -65069,13 +64831,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.227 0.113 199.9 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 12.960 1.852 +68: Performance: 1293.156 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65090,13 +64849,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 26 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.120 0.060 199.9 +68: Time: 0.003 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 13.000 1.846 +68: Performance: 529.377 0.045 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65112,13 +64868,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.117 0.059 199.7 +68: Time: 0.002 0.001 184.9 68: (ns/day) (hour/ns) -68: Performance: 13.255 1.811 +68: Performance: 624.448 0.038 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (257 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (15 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -65191,9 +64947,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.195 0.098 199.9 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 15.026 1.597 +68: Performance: 1241.304 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65208,13 +64964,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.107 0.053 199.9 +68: Time: 0.002 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 14.551 1.649 +68: Performance: 891.849 0.027 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65229,17 +64982,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.107 0.054 199.7 +68: Time: 0.002 0.001 188.1 68: (ns/day) (hour/ns) -68: Performance: 14.515 1.653 +68: Performance: 825.903 0.029 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (242 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -65314,9 +65064,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.233 0.116 199.9 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 12.617 1.902 +68: Performance: 1320.882 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65332,9 +65082,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.123 0.061 199.9 +68: Time: 0.002 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 12.676 1.893 +68: Performance: 900.964 0.027 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65349,18 +65099,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.131 0.065 199.8 +68: Time: 0.002 0.001 189.2 68: (ns/day) (hour/ns) -68: Performance: 11.888 2.019 +68: Performance: 685.908 0.035 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (273 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1878 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (108 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65443,9 +65190,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.270 0.135 199.9 +68: Time: 0.003 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 10.858 2.210 +68: Performance: 1077.404 0.022 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65461,9 +65208,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.145 0.073 199.9 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 10.719 2.239 +68: Performance: 722.848 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65479,14 +65226,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.072 199.8 +68: Time: 0.002 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 10.848 2.212 +68: Performance: 699.741 0.034 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (299 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (299 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65589,13 +65336,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.146 0.073 199.8 +68: Time: 0.002 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 20.078 1.195 +68: Performance: 1806.096 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65611,13 +65355,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.7 +68: Time: 0.001 0.001 188.4 68: (ns/day) (hour/ns) -68: Performance: 19.722 1.217 +68: Performance: 1091.165 0.022 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65633,17 +65374,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.7 +68: Time: 0.001 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 19.732 1.216 +68: Performance: 1085.355 0.022 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (174 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65745,9 +65483,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.175 0.087 199.9 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 16.788 1.430 +68: Performance: 1390.026 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65763,13 +65501,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.049 199.8 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 15.963 1.504 +68: Performance: 872.523 0.028 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65785,22 +65520,22 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, +68: NOTE: 27 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.093 0.047 199.7 +68: Time: 0.003 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 16.640 1.442 +68: Performance: 593.862 0.040 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (204 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (378 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (28 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to 2146147071 +68: Setting the AWH bias MC random seed to -2025850900 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65831,7 +65566,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -352395926 +68: Setting the AWH bias MC random seed to 2109595047 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65915,9 +65650,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.177 0.089 199.8 +68: Time: 0.005 0.003 193.1 68: (ns/day) (hour/ns) -68: Performance: 16.542 1.451 +68: Performance: 561.944 0.043 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65932,13 +65667,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.098 0.049 199.6 +68: Time: 0.003 0.002 185.7 68: (ns/day) (hour/ns) -68: Performance: 15.884 1.511 +68: Performance: 445.742 0.054 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65953,19 +65685,16 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.049 199.6 +68: Time: 0.003 0.002 190.2 68: (ns/day) (hour/ns) -68: Performance: 15.944 1.505 +68: Performance: 490.597 0.049 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (233 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -268591236 +68: Setting the AWH bias MC random seed to -676921930 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65996,7 +65725,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -5507697 +68: Setting the AWH bias MC random seed to -843130629 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -66080,9 +65809,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.217 0.109 199.8 +68: Time: 0.004 0.002 188.3 68: (ns/day) (hour/ns) -68: Performance: 13.497 1.778 +68: Performance: 745.654 0.032 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66098,9 +65827,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.118 0.059 199.7 +68: Time: 0.004 0.002 192.3 68: (ns/day) (hour/ns) -68: Performance: 13.120 1.829 +68: Performance: 424.673 0.057 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66116,14 +65845,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.117 0.058 199.7 +68: Time: 0.003 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 13.304 1.804 +68: Performance: 531.447 0.045 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (272 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (506 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (87 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -66220,9 +65949,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.262 0.131 199.9 +68: Time: 0.007 0.003 197.6 68: (ns/day) (hour/ns) -68: Performance: 11.208 2.141 +68: Performance: 432.171 0.056 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66238,9 +65967,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.190 0.095 199.9 +68: Time: 0.005 0.002 196.8 68: (ns/day) (hour/ns) -68: Performance: 8.190 2.930 +68: Performance: 329.410 0.073 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66256,14 +65985,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.190 0.095 199.8 +68: Time: 0.005 0.002 191.5 68: (ns/day) (hour/ns) -68: Performance: 8.156 2.943 +68: Performance: 320.099 0.075 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (380 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (380 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (39 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -66294,7 +66023,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -9029103 +68: Setting the LD random seed to -4326189 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66320,15 +66049,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.2 +68: Time: 0.001 0.000 185.4 68: (ns/day) (hour/ns) -68: Performance: 9.172 2.617 +68: Performance: 362.207 0.066 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -66357,7 +66083,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -27394690 +68: Setting the LD random seed to -1887996066 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66384,11 +66110,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.8 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 5.193 4.622 +68: Performance: 252.447 0.095 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (46 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -66423,7 +66149,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1049141 +68: Setting the LD random seed to -615778497 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66450,17 +66176,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.026 199.5 +68: Time: 0.001 0.000 185.9 68: (ns/day) (hour/ns) -68: Performance: 6.725 3.569 +68: Performance: 365.495 0.066 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (45 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (129 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (18944 ms total) +68: [==========] 76 tests from 13 test suites ran. (1587 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 18.97 sec +68/92 Test #68: MdrunIOTests .............................. Passed 1.61 sec test 69 Start 69: MdrunTestsOneRank @@ -66511,7 +66237,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1082141158 +69: Setting the LD random seed to -1124102150 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66555,13 +66281,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 38 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.525 0.263 199.9 +69: Time: 0.306 0.153 199.9 69: (ns/day) (hour/ns) -69: Performance: 4.935 4.863 +69: Performance: 8.473 2.833 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -66586,15 +66312,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.391 0.195 199.9 +69: Time: 0.168 0.084 199.8 69: (ns/day) (hour/ns) -69: Performance: 6.631 3.620 -69: [ OK ] CompelTest.SwapCanRun (994 ms) -69: [----------] 1 test from CompelTest (994 ms total) +69: Performance: 15.415 1.557 +69: [ OK ] CompelTest.SwapCanRun (460 ms) +69: [----------] 1 test from CompelTest (460 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66636,14 +66362,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 75 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 199.5 +69: Time: 0.000 0.000 185.8 69: (ns/day) (hour/ns) -69: Performance: 7.971 3.011 -69: Setting the LD random seed to -147098776 +69: Performance: 421.872 0.057 +69: Setting the LD random seed to -21127361 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66652,7 +66378,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (20 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66692,14 +66418,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 54 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 199.3 +69: Time: 0.000 0.000 185.0 69: (ns/day) (hour/ns) -69: Performance: 14.568 1.647 -69: Setting the LD random seed to -128018817 +69: Performance: 512.571 0.047 +69: Setting the LD random seed to -570831053 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66708,7 +66434,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (18 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66748,14 +66474,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 51 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.006 199.3 +69: Time: 0.000 0.000 185.1 69: (ns/day) (hour/ns) -69: Performance: 15.186 1.580 -69: Setting the LD random seed to -68160961 +69: Performance: 517.697 0.046 +69: Setting the LD random seed to 1945433951 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66764,7 +66490,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (15 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -66804,14 +66530,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 70 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 199.4 +69: Time: 0.000 0.000 185.9 69: (ns/day) (hour/ns) -69: Performance: 9.266 2.590 -69: Setting the LD random seed to -436273193 +69: Performance: 568.006 0.042 +69: Setting the LD random seed to 1587371639 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66820,7 +66546,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (20 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66860,14 +66586,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 52 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.006 199.2 +69: Time: 0.000 0.000 184.1 69: (ns/day) (hour/ns) -69: Performance: 15.352 1.563 -69: Setting the LD random seed to 1182791644 +69: Performance: 487.736 0.049 +69: Setting the LD random seed to -319066633 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66876,7 +66602,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (16 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66916,14 +66642,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 199.6 +69: Time: 0.000 0.000 186.3 69: (ns/day) (hour/ns) -69: Performance: 7.565 3.173 -69: Setting the LD random seed to -1075904780 +69: Performance: 553.264 0.043 +69: Setting the LD random seed to -473956373 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66932,8 +66658,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (21 ms) -69: [----------] 6 tests from BondedInteractionsTest (113 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +69: [----------] 6 tests from BondedInteractionsTest (27 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66968,26 +66694,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.8 +69: Time: 0.000 0.000 162.9 69: (ns/day) (hour/ns) -69: Performance: 24.032 0.999 +69: Performance: 1267.090 0.019 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -135037062 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2145374205 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -180372365 +69: Setting gen_seed to -67235925 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (22 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -67015,7 +66741,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -1355830321 +69: Setting the LD random seed to -570425357 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -67036,12 +66762,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.537 0.269 200.0 +69: Time: 0.116 0.058 199.7 69: (ns/day) (hour/ns) -69: Performance: 13.501 1.778 +69: Performance: 62.640 0.383 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (3201 ms) -69: [----------] 2 tests from BoxDeformationTest (3223 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1324 ms) +69: [----------] 2 tests from BoxDeformationTest (1328 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -67090,7 +66816,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -1574913 +69: Setting the LD random seed to -538968323 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -67129,13 +66855,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.626 0.313 199.9 +69: Time: 0.346 0.173 199.9 69: (ns/day) (hour/ns) -69: Performance: 6.071 3.953 +69: Performance: 10.987 2.184 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (555 ms) -69: [----------] 1 test from PositionRestraintCommTest (555 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (396 ms) +69: [----------] 1 test from PositionRestraintCommTest (397 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -67173,7 +66902,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1004535775 +69: Setting the LD random seed to -1033 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67196,9 +66925,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.472 0.236 199.9 +69: Time: 0.005 0.003 196.3 69: (ns/day) (hour/ns) -69: Performance: 1.831 13.107 +69: Performance: 166.309 0.144 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67233,7 +66962,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -669061697 +69: Setting the LD random seed to -1320321025 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67256,9 +66985,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.094 0.047 199.7 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 9.191 2.611 +69: Performance: 217.233 0.110 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -67266,7 +66995,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (38792 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23693 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67302,7 +67031,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1971845017 +69: Setting the LD random seed to -1645756443 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67324,14 +67053,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 10 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.080 0.040 199.6 +69: Time: 0.005 0.003 196.5 69: (ns/day) (hour/ns) -69: Performance: 10.775 2.227 +69: Performance: 171.002 0.140 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67368,7 +67093,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -19114533 +69: Setting the LD random seed to -1053699 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67391,17 +67116,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.112 0.056 199.7 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 7.700 3.117 +69: Performance: 215.067 0.112 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (691 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (39484 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (28 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23721 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67432,7 +67157,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1144136601 +69: Setting the LD random seed to -5865857 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67448,13 +67173,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 66 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.096 0.048 199.7 +69: Time: 0.001 0.001 187.4 69: (ns/day) (hour/ns) -69: Performance: 8.947 2.682 +69: Performance: 757.500 0.032 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67484,7 +67206,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -269564081 +69: Setting the LD random seed to -25248213 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67501,17 +67223,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 198.8 +69: Time: 0.001 0.001 187.8 69: (ns/day) (hour/ns) -69: Performance: 26.836 0.894 +69: Performance: 685.562 0.035 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (184 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (184 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67590,12 +67312,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.096 0.048 199.7 +69: Time: 0.002 0.001 191.6 69: (ns/day) (hour/ns) -69: Performance: 16.170 1.484 +69: Performance: 888.690 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (115 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -67671,12 +67393,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.127 0.064 199.8 +69: Time: 0.002 0.001 191.0 69: (ns/day) (hour/ns) -69: Performance: 12.200 1.967 +69: Performance: 921.585 0.026 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (88 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67753,12 +67475,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.120 0.060 199.8 +69: Time: 0.002 0.001 191.1 69: (ns/day) (hour/ns) -69: Performance: 12.995 1.847 +69: Performance: 902.210 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (87 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67834,16 +67556,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.170 0.085 199.9 +69: Time: 0.002 0.001 191.3 69: (ns/day) (hour/ns) -69: Performance: 9.164 2.619 +69: Performance: 890.388 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (106 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67918,16 +67637,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.168 0.084 199.9 +69: Time: 0.002 0.001 191.4 69: (ns/day) (hour/ns) -69: Performance: 9.266 2.590 +69: Performance: 825.903 0.029 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (108 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -68003,12 +67719,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.158 0.079 199.8 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 9.804 2.448 +69: Performance: 867.649 0.028 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (107 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (11 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -68080,12 +67796,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.159 0.080 199.8 +69: Time: 0.002 0.001 191.6 69: (ns/day) (hour/ns) -69: Performance: 9.771 2.456 +69: Performance: 868.342 0.028 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (105 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (11 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -68157,12 +67873,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.146 0.073 199.9 +69: Time: 0.002 0.001 191.1 69: (ns/day) (hour/ns) -69: Performance: 10.642 2.255 +69: Performance: 859.191 0.028 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (103 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (11 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -68232,12 +67948,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.126 0.063 199.8 +69: Time: 0.002 0.001 191.5 69: (ns/day) (hour/ns) -69: Performance: 12.329 1.947 +69: Performance: 883.633 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (113 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -68307,12 +68023,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.122 0.061 199.8 +69: Time: 0.002 0.001 190.9 69: (ns/day) (hour/ns) -69: Performance: 12.714 1.888 +69: Performance: 883.873 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (109 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68382,13 +68098,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.124 0.062 199.8 +69: Time: 0.002 0.001 191.0 69: (ns/day) (hour/ns) -69: Performance: 12.498 1.920 +69: Performance: 814.151 0.029 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (113 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1162 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (24 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (155 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68434,7 +68150,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -209813670 +69: Setting gen_seed to -495665198 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68442,15 +68158,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.090 0.045 199.8 +69: Time: 0.001 0.001 188.6 69: (ns/day) (hour/ns) -69: Performance: 34.509 0.695 +69: Performance: 2572.154 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (57 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -68493,7 +68209,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1245938179 +69: Setting gen_seed to 935133051 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68501,15 +68217,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 36 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.102 0.051 199.8 +69: Time: 0.001 0.001 189.6 69: (ns/day) (hour/ns) -69: Performance: 30.490 0.787 +69: Performance: 2588.485 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (61 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68553,7 +68266,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1073750049 +69: Setting gen_seed to 1532870143 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68562,11 +68275,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.120 0.060 199.8 +69: Time: 0.001 0.001 189.5 69: (ns/day) (hour/ns) -69: Performance: 25.915 0.926 +69: Performance: 2540.102 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (71 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68609,7 +68322,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1837080479 +69: Setting gen_seed to -33570817 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68617,23 +68330,20 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.136 0.068 199.9 +69: Time: 0.001 0.001 189.6 69: (ns/day) (hour/ns) -69: Performance: 22.924 1.047 +69: Performance: 2561.045 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (78 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (269 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (46068 ms total) +69: [==========] 29 tests from 8 test suites ran. (26180 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 46.10 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 26.20 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68684,7 +68394,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -41107529 +70: Setting the LD random seed to 2080063357 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68731,19 +68441,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.7%. -70: The balanceable part of the MD step is 29%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.3%. +70: Average load imbalance: 12.9%. +70: The balanceable part of the MD step is 23%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.0%. 70: 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 6 % of the run time was spent in domain decomposition, +70: 32 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.329 0.332 399.9 +70: Time: 0.492 0.123 399.7 70: (ns/day) (hour/ns) -70: Performance: 3.901 6.153 +70: Performance: 10.525 2.280 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -68768,12 +68478,15 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 23 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.004 0.501 399.9 +70: Time: 0.368 0.092 399.6 70: (ns/day) (hour/ns) -70: Performance: 2.586 9.279 -70: [ OK ] CompelTest.SwapCanRun (1708 ms) -70: [----------] 1 test from CompelTest (1714 ms total) +70: Performance: 14.088 1.704 +70: [ OK ] CompelTest.SwapCanRun (448 ms) +70: [----------] 1 test from CompelTest (448 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68815,15 +68528,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 39 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, +70: NOTE: 10 % of the run time was spent in domain decomposition, +70: 32 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.214 0.053 399.8 +70: Time: 0.002 0.001 386.0 70: (ns/day) (hour/ns) -70: Performance: 1.617 14.845 -70: Setting the LD random seed to -14959105 +70: Performance: 164.125 0.146 +70: Setting the LD random seed to -134480082 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68832,7 +68545,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (228 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68872,15 +68585,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 72 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.650 0.163 399.9 +70: Time: 0.001 0.000 377.8 70: (ns/day) (hour/ns) -70: Performance: 0.531 45.177 -70: Setting the LD random seed to -151718961 +70: Performance: 285.682 0.084 +70: Setting the LD random seed to 1522188061 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68889,7 +68602,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (260 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68929,15 +68642,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 45 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 16 % of the run time was spent in domain decomposition, +70: 9 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.267 0.067 399.8 +70: Time: 0.002 0.000 384.2 70: (ns/day) (hour/ns) -70: Performance: 1.293 18.557 -70: Setting the LD random seed to -2441220 +70: Performance: 185.697 0.129 +70: Setting the LD random seed to -1108149265 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68946,7 +68659,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (660 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -68986,15 +68699,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 42 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.155 0.039 399.7 +70: Time: 0.001 0.000 378.9 70: (ns/day) (hour/ns) -70: Performance: 2.223 10.794 -70: Setting the LD random seed to -353110083 +70: Performance: 296.796 0.081 +70: Setting the LD random seed to 1023393759 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69003,7 +68716,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (437 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -69043,15 +68756,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 58 % of the run time was spent in domain decomposition, -70: 30 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.145 0.036 399.7 +70: Time: 0.001 0.000 376.8 70: (ns/day) (hour/ns) -70: Performance: 2.390 10.043 -70: Setting the LD random seed to 2147480559 +70: Performance: 304.400 0.079 +70: Setting the LD random seed to 1672265214 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69060,7 +68773,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (389 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -69100,15 +68813,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 80 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.313 0.078 399.9 +70: Time: 0.001 0.000 378.1 70: (ns/day) (hour/ns) -70: Performance: 1.104 21.738 -70: Setting the LD random seed to 2100977465 +70: Performance: 305.169 0.079 +70: Setting the LD random seed to 1610348845 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69117,8 +68830,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (148 ms) -70: [----------] 6 tests from BondedInteractionsTest (2124 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +70: [----------] 6 tests from BondedInteractionsTest (35 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -69153,27 +68866,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 55 % of the run time was spent in domain decomposition, -70: 21 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 20 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.142 0.043 332.9 +70: Time: 0.001 0.000 320.7 70: (ns/day) (hour/ns) -70: Performance: 4.045 5.934 +70: Performance: 770.628 0.031 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -368838 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2145122303 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -1544175749 +70: Setting gen_seed to 2141136891 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (105 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -69201,7 +68914,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -272871557 +70: Setting the LD random seed to 2147417598 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69223,23 +68936,19 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 14.3%. -70: The balanceable part of the MD step is 17%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.4%. -70: +70: DLB was off during the run due to low measured imbalance. +70: Average load imbalance: 0.4%. +70: The balanceable part of the MD step is 63%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.3%. 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 4.437 1.109 400.0 +70: Time: 0.090 0.022 399.0 70: (ns/day) (hour/ns) -70: Performance: 3.271 7.337 +70: Performance: 161.754 0.148 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (3431 ms) -70: [----------] 2 tests from BoxDeformationTest (3536 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1295 ms) +70: [----------] 2 tests from BoxDeformationTest (1300 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -69288,7 +68997,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -134291501 +70: Setting the LD random seed to -1276188169 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69327,13 +69036,19 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 11 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 10 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.049 0.512 399.7 +70: Time: 0.501 0.125 399.7 70: (ns/day) (hour/ns) -70: Performance: 3.709 6.471 +70: Performance: 15.160 1.583 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1697 ms) -70: [----------] 1 test from PositionRestraintCommTest (1697 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (330 ms) +70: [----------] 1 test from PositionRestraintCommTest (330 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69371,7 +69086,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -138683416 +70: Setting the LD random seed to -287310530 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69393,14 +69108,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 10 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.359 0.090 399.7 +70: Time: 0.008 0.002 387.5 70: (ns/day) (hour/ns) -70: Performance: 4.809 4.990 +70: Performance: 201.506 0.119 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69435,7 +69149,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1280049181 +70: Setting the LD random seed to -882902046 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69457,14 +69171,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 14 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.555 0.139 399.8 +70: Time: 0.007 0.002 387.5 70: (ns/day) (hour/ns) -70: Performance: 3.111 7.716 +70: Performance: 238.272 0.101 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69472,7 +69185,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (41913 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23530 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69508,7 +69221,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -67109163 +70: Setting the LD random seed to -1712333004 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69530,14 +69243,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 11 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.410 0.102 399.7 +70: Time: 0.009 0.002 390.5 70: (ns/day) (hour/ns) -70: Performance: 4.216 5.693 +70: Performance: 196.395 0.122 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69574,7 +69286,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -240663587 +70: Setting the LD random seed to -280314561 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69596,22 +69308,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 13 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.624 0.156 399.8 +70: Time: 0.007 0.002 386.4 70: (ns/day) (hour/ns) -70: Performance: 2.768 8.670 +70: Performance: 234.025 0.103 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (820 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (42733 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (40 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23570 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69642,7 +69353,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -397826 +70: Setting the LD random seed to -288628805 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69658,17 +69369,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 1 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 16 % of the run time was spent communicating energies, +70: NOTE: 24 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.864 0.216 399.8 +70: Time: 0.003 0.001 369.9 70: (ns/day) (hour/ns) -70: Performance: 1.999 12.005 +70: Performance: 564.379 0.043 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69698,7 +69405,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -404488233 +70: Setting the LD random seed to -270534786 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69714,25 +69421,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 27 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.380 0.345 399.9 +70: Time: 0.003 0.001 376.0 70: (ns/day) (hour/ns) -70: Performance: 1.252 19.166 +70: Performance: 501.159 0.048 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (1628 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (1628 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69813,28 +69516,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.1%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.2%. +70: Average load imbalance: 21.7%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 9.0%. 70: -70: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +70: NOTE: 9.0 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 10 % of the run time was spent in pair search, +70: NOTE: 16 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 16 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.627 0.157 399.3 +70: Time: 0.005 0.001 385.8 70: (ns/day) (hour/ns) -70: Performance: 4.955 4.844 +70: Performance: 586.230 0.041 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (336 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69912,25 +69618,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.9%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.7%. +70: Average load imbalance: 31.7%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 13.2%. 70: +70: NOTE: 13.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, +70: NOTE: 14 % of the run time was spent in domain decomposition, 70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 10 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.026 0.257 399.9 +70: Time: 0.005 0.001 384.4 70: (ns/day) (hour/ns) -70: Performance: 3.031 7.917 +70: Performance: 556.711 0.043 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (433 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -70009,31 +69721,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 30.4%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 13.4%. +70: Average load imbalance: 27.8%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 11.7%. 70: -70: NOTE: 13.4 % of the available CPU time was lost due to load imbalance +70: NOTE: 11.7 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 14 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.778 0.445 399.9 +70: Time: 0.005 0.001 385.1 70: (ns/day) (hour/ns) -70: Performance: 1.749 13.721 +70: Performance: 607.297 0.040 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (646 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -70112,28 +69824,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.9%. +70: Average load imbalance: 22.4%. 70: The balanceable part of the MD step is 45%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.4%. +70: Part of the total run time spent waiting due to load imbalance: 10.0%. 70: -70: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.0 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 16 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.821 0.205 399.8 +70: Time: 0.006 0.001 386.4 70: (ns/day) (hour/ns) -70: Performance: 3.787 6.338 +70: Performance: 537.269 0.045 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (359 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -70211,25 +69926,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.4%. -70: The balanceable part of the MD step is 25%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.8%. +70: Average load imbalance: 22.4%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.4%. 70: +70: NOTE: 10.4 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 36 % of the run time was spent in domain decomposition, -70: 10 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 7 % of the run time was spent communicating energies, +70: NOTE: 18 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.379 0.364 379.0 +70: Time: 0.006 0.002 385.8 70: (ns/day) (hour/ns) -70: Performance: 2.136 11.234 +70: Performance: 507.388 0.047 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (551 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -70304,20 +70025,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.746 0.187 399.8 +70: Time: 0.005 0.001 385.3 70: (ns/day) (hour/ns) -70: Performance: 4.167 5.759 +70: Performance: 628.479 0.038 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (331 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70388,13 +70105,16 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 16 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.773 0.196 393.9 +70: Time: 0.005 0.001 384.8 70: (ns/day) (hour/ns) -70: Performance: 3.964 6.055 +70: Performance: 616.655 0.039 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (359 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70465,20 +70185,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 10 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.658 0.164 399.8 +70: Time: 0.005 0.001 385.5 70: (ns/day) (hour/ns) -70: Performance: 4.728 5.076 +70: Performance: 584.549 0.041 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (248 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70547,17 +70263,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 18 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.650 0.163 399.8 +70: Time: 0.004 0.001 384.4 70: (ns/day) (hour/ns) -70: Performance: 4.783 5.018 +70: Performance: 723.089 0.033 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (439 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (52 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70626,17 +70341,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 28 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 19 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.335 0.084 399.6 +70: Time: 0.004 0.001 381.8 70: (ns/day) (hour/ns) -70: Performance: 9.284 2.585 +70: Performance: 713.752 0.034 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (269 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (51 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70705,18 +70419,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 19 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.301 0.075 399.6 +70: Time: 0.004 0.001 381.3 70: (ns/day) (hour/ns) -70: Performance: 10.326 2.324 +70: Performance: 710.642 0.034 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (122 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (4104 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (46 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (257 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70762,7 +70475,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -553921857 +70: Setting gen_seed to -176527925 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70773,21 +70486,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.6%. -70: The balanceable part of the MD step is 40%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.2%. +70: Average load imbalance: 1.9%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.8%. 70: 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 8 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 21 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.711 0.178 399.8 +70: Time: 0.004 0.001 381.6 70: (ns/day) (hour/ns) -70: Performance: 8.750 2.743 +70: Performance: 1675.137 0.014 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (242 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70830,7 +70546,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1209237514 +70: Setting gen_seed to -285901059 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70841,27 +70557,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 24.0%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 11.7%. +70: Average load imbalance: 0.7%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.3%. 70: -70: NOTE: 11.7 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 27 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.376 0.094 399.7 +70: Time: 0.006 0.002 374.6 70: (ns/day) (hour/ns) -70: Performance: 16.517 1.453 +70: Performance: 1019.136 0.024 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (170 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70905,7 +70618,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -643827850 +70: Setting gen_seed to -564927121 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70916,27 +70629,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 19.6%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.4%. +70: Average load imbalance: 2.0%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.9%. 70: -70: NOTE: 8.4 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 26 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.581 0.145 399.8 +70: Time: 0.006 0.002 376.4 70: (ns/day) (hour/ns) -70: Performance: 10.708 2.241 +70: Performance: 999.078 0.024 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (246 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70979,7 +70689,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1478493313 +70: Setting gen_seed to 2096430588 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70990,32 +70700,32 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.5%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.5%. +70: Average load imbalance: 0.3%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: 70: -70: NOTE: 29 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 25 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.884 0.221 399.9 +70: Time: 0.006 0.002 373.7 70: (ns/day) (hour/ns) -70: Performance: 7.034 3.412 +70: Performance: 956.659 0.025 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (1018 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1678 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (41 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (59295 ms total) +70: [==========] 29 tests from 8 test suites ran. (26053 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 59.32 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 26.07 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -71057,7 +70767,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to 937907893 +71: Setting the LD random seed to -536905285 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -71092,11 +70802,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.155 0.578 200.0 +71: Time: 0.016 0.008 198.7 71: (ns/day) (hour/ns) -71: Performance: 60.140 0.399 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (622 ms) -71: [----------] 1 test from DispersionCorrectionTest (628 ms total) +71: Performance: 4258.153 0.006 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (46 ms) +71: [----------] 1 test from DispersionCorrectionTest (46 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -71125,7 +70835,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -378283137 +71: Setting the LD random seed to -17920027 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -71154,11 +70864,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.158 0.079 199.8 +71: Time: 0.006 0.003 196.9 71: (ns/day) (hour/ns) -71: Performance: 24.059 0.998 -71: [ OK ] OriresTest.OriresCanRun (430 ms) -71: [----------] 1 test from OriresTest (430 ms total) +71: Performance: 591.610 0.041 +71: [ OK ] OriresTest.OriresCanRun (253 ms) +71: [----------] 1 test from OriresTest (253 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -71190,7 +70900,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -606199047 +71: Setting the LD random seed to -6070857 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71211,13 +70921,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.443 0.222 199.9 +71: Time: 0.019 0.010 198.7 71: (ns/day) (hour/ns) -71: Performance: 20.456 1.173 +71: Performance: 463.175 0.052 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (69087 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39914 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -71261,7 +70971,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -134351749 +71: Setting the LD random seed to 1744268835 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71280,18 +70990,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.416 0.208 199.9 +71: Time: 0.010 0.005 198.5 71: (ns/day) (hour/ns) -71: Performance: 21.807 1.101 +71: Performance: 901.377 0.027 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (21708 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (90795 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16476 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56390 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (91881 ms total) +71: [==========] 5 tests from 3 test suites ran. (56720 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 91.91 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 56.74 sec test 72 Start 72: Minimize1RankTests @@ -71362,7 +71072,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (224 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (151 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71427,7 +71137,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (276 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (145 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71492,7 +71202,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (80 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (48 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71564,7 +71274,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (95 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71645,7 +71355,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (80 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (12 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71733,8 +71443,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (115 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (872 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (420 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71786,7 +71496,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (11 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71839,7 +71549,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (22 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71902,7 +71612,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (15 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71965,7 +71675,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (85 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (48 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72031,7 +71741,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (88 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72115,13 +71825,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (82 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (307 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (156 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (1195 ms total) +72: [==========] 12 tests from 2 test suites ran. (590 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 1.21 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.61 sec test 73 Start 73: Minimize2RankTests @@ -72192,7 +71902,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (786 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (158 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72257,7 +71967,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1292 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (152 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72322,7 +72032,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (543 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (51 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72394,7 +72104,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (478 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (51 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72475,7 +72185,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (501 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72563,8 +72273,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (292 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3895 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (434 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72616,7 +72326,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (674 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72669,7 +72379,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (320 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72767,7 +72477,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (573 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72833,7 +72543,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (259 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72878,13 +72588,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (85 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1916 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (161 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (5827 ms total) +73: [==========] 12 tests from 2 test suites ran. (609 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 5.85 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.63 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72905,9 +72615,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 0.117 0.1167 10.2014 5.3970 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (23 ms) -74: [----------] 1 test from NonbondedBenchTest (27 ms total) +74: Ewald all geom. 4xM 0.116 0.1164 10.2247 5.4093 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (14 ms) +74: [----------] 1 test from NonbondedBenchTest (14 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72959,13 +72669,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 61 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.078 0.039 199.6 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 37.472 0.640 +74: Performance: 1298.334 0.018 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72981,18 +72688,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 75 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.065 0.032 199.8 +74: Time: 0.001 0.000 191.2 74: (ns/day) (hour/ns) -74: Performance: 45.350 0.529 +74: Performance: 4359.939 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (157 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -73042,13 +72749,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 22 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.697 0.348 200.0 +74: Time: 0.002 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 4.216 5.693 +74: Performance: 1573.989 0.015 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73063,18 +72767,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 77 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.073 0.036 199.9 +74: Time: 0.001 0.000 191.0 74: (ns/day) (hour/ns) -74: Performance: 40.258 0.596 +74: Performance: 4486.958 0.005 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (444 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -73118,13 +72822,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 29 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.224 0.112 199.9 +74: Time: 0.001 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 13.081 1.835 +74: Performance: 1965.729 0.012 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: @@ -73140,18 +72841,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 57 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.050 0.025 199.8 +74: Time: 0.001 0.000 192.0 74: (ns/day) (hour/ns) -74: Performance: 58.883 0.408 +74: Performance: 4228.273 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (199 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -73198,9 +72899,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.114 0.057 199.8 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 25.829 0.929 +74: Performance: 2043.993 0.012 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: @@ -73216,18 +72917,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 58 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.051 0.025 199.8 +74: Time: 0.001 0.000 191.9 74: (ns/day) (hour/ns) -74: Performance: 57.713 0.416 +74: Performance: 4366.119 0.005 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (92 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -73286,13 +72987,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.139 0.070 199.8 +74: Time: 0.002 0.001 191.6 74: (ns/day) (hour/ns) -74: Performance: 21.073 1.139 +74: Performance: 1786.197 0.013 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73307,18 +73005,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 59 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.042 0.021 199.7 +74: Time: 0.001 0.000 191.3 74: (ns/day) (hour/ns) -74: Performance: 69.823 0.344 +74: Performance: 4047.696 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (261 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (158 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73378,9 +73076,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.169 0.085 199.9 +74: Time: 0.002 0.001 195.6 74: (ns/day) (hour/ns) -74: Performance: 17.355 1.383 +74: Performance: 1271.536 0.019 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73395,18 +73093,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 59 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.042 0.021 199.7 +74: Time: 0.001 0.000 191.8 74: (ns/day) (hour/ns) -74: Performance: 69.961 0.343 +74: Performance: 4087.985 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (263 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (149 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73460,9 +73158,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.132 0.066 199.8 +74: Time: 0.002 0.001 192.0 74: (ns/day) (hour/ns) -74: Performance: 22.314 1.076 +74: Performance: 1736.846 0.014 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: @@ -73478,18 +73176,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 57 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.050 0.025 199.8 +74: Time: 0.001 0.000 191.6 74: (ns/day) (hour/ns) -74: Performance: 58.467 0.410 +74: Performance: 3826.456 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (256 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (152 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73545,9 +73243,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.156 0.078 199.9 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 18.801 1.277 +74: Performance: 1598.908 0.015 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: @@ -73563,18 +73261,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 53 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.046 0.023 199.7 +74: Time: 0.001 0.000 191.6 74: (ns/day) (hour/ns) -74: Performance: 63.618 0.377 +74: Performance: 3931.457 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (261 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (151 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73659,9 +73357,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.415 0.207 199.9 +74: Time: 0.004 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 7.082 3.389 +74: Performance: 807.417 0.030 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73678,18 +73376,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 50 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.066 0.033 199.8 +74: Time: 0.001 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 44.689 0.537 +74: Performance: 2267.425 0.011 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (277 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -73774,9 +73472,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.499 0.249 199.9 +74: Time: 0.004 0.002 195.6 74: (ns/day) (hour/ns) -74: Performance: 5.888 4.076 +74: Performance: 739.656 0.032 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73793,18 +73491,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.065 0.032 199.8 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 45.446 0.528 +74: Performance: 2460.301 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (315 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (13 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -73882,9 +73580,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.408 0.204 199.9 +74: Time: 0.004 0.002 195.7 74: (ns/day) (hour/ns) -74: Performance: 7.203 3.332 +74: Performance: 772.779 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: @@ -73902,18 +73600,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 48 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.069 0.035 199.8 +74: Time: 0.001 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 42.474 0.565 +74: Performance: 2179.198 0.011 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (317 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (60 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73993,9 +73691,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.652 0.326 200.0 +74: Time: 0.004 0.002 196.6 74: (ns/day) (hour/ns) -74: Performance: 4.502 5.331 +74: Performance: 658.394 0.036 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: @@ -74013,19 +73711,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 47 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.069 0.035 199.8 +74: Time: 0.001 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 42.373 0.566 +74: Performance: 2286.783 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (418 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (3266 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (31 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (759 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -74093,13 +73791,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.184 0.092 199.8 +74: Time: 0.003 0.002 193.9 74: (ns/day) (hour/ns) -74: Performance: 15.934 1.506 +74: Performance: 890.388 0.027 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74114,18 +73809,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 49.572 0.484 +74: Performance: 1952.026 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (144 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -74191,13 +73886,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.183 0.092 199.8 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 16.008 1.499 +74: Performance: 761.413 0.032 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74212,18 +73904,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 49.588 0.484 +74: Performance: 1929.406 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (144 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -74289,13 +73981,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.181 0.091 199.8 +74: Time: 0.003 0.002 192.6 74: (ns/day) (hour/ns) -74: Performance: 16.180 1.483 +74: Performance: 879.206 0.027 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74310,18 +73999,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 49.407 0.486 +74: Performance: 1970.129 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (143 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74387,13 +74076,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.184 0.092 199.8 +74: Time: 0.003 0.002 194.4 74: (ns/day) (hour/ns) -74: Performance: 15.908 1.509 +74: Performance: 838.062 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74408,18 +74094,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 49.580 0.484 +74: Performance: 1936.685 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (144 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74485,13 +74171,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.182 0.091 199.8 +74: Time: 0.003 0.002 193.9 74: (ns/day) (hour/ns) -74: Performance: 16.109 1.490 +74: Performance: 919.492 0.026 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74506,18 +74189,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 49.597 0.484 +74: Performance: 1854.483 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (143 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74583,13 +74266,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.187 0.094 199.8 +74: Time: 0.003 0.002 194.0 74: (ns/day) (hour/ns) -74: Performance: 15.680 1.531 +74: Performance: 900.277 0.027 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74604,18 +74284,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 49.487 0.485 +74: Performance: 1899.659 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (146 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74681,13 +74361,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.183 0.092 199.8 +74: Time: 0.003 0.002 194.2 74: (ns/day) (hour/ns) -74: Performance: 15.997 1.500 +74: Performance: 907.973 0.026 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74702,18 +74379,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 49.659 0.483 +74: Performance: 1963.849 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (143 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -74779,13 +74456,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.185 0.093 199.8 +74: Time: 0.003 0.002 192.4 74: (ns/day) (hour/ns) -74: Performance: 15.866 1.513 +74: Performance: 928.080 0.026 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74800,18 +74474,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 49.744 0.482 +74: Performance: 1899.659 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (144 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74878,9 +74552,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.180 0.090 199.8 +74: Time: 0.003 0.002 194.3 74: (ns/day) (hour/ns) -74: Performance: 16.273 1.475 +74: Performance: 897.522 0.027 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74895,18 +74569,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.084 0.042 199.7 +74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 34.917 0.687 +74: Performance: 1948.938 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (160 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74973,9 +74647,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.253 0.126 199.9 +74: Time: 0.003 0.002 194.3 74: (ns/day) (hour/ns) -74: Performance: 11.624 2.065 +74: Performance: 900.935 0.027 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74990,18 +74664,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.080 0.040 199.8 +74: Time: 0.002 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 36.670 0.654 +74: Performance: 1869.112 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (204 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -75068,9 +74742,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.260 0.130 199.9 +74: Time: 0.003 0.002 194.1 74: (ns/day) (hour/ns) -74: Performance: 11.298 2.124 +74: Performance: 878.579 0.027 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75085,18 +74759,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.085 0.042 199.8 +74: Time: 0.001 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 34.605 0.694 +74: Performance: 1995.657 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (211 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -75163,9 +74837,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.324 0.162 200.0 +74: Time: 0.004 0.002 197.1 74: (ns/day) (hour/ns) -74: Performance: 9.058 2.650 +74: Performance: 696.506 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75180,18 +74854,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 71 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.091 0.046 199.8 +74: Time: 0.001 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 32.086 0.748 +74: Performance: 1928.802 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (237 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -75258,9 +74932,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.324 0.162 200.0 +74: Time: 0.004 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 9.076 2.644 +74: Performance: 703.425 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75275,18 +74949,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 61 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.087 0.043 199.8 +74: Time: 0.001 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 33.816 0.710 +74: Performance: 1996.951 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (235 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -75352,13 +75026,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 18 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.137 0.068 199.9 +74: Time: 0.004 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 21.482 1.117 +74: Performance: 710.073 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75373,18 +75044,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.061 0.031 199.6 +74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 47.947 0.501 +74: Performance: 1952.026 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (126 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75451,9 +75122,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.231 0.116 199.9 +74: Time: 0.004 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 12.695 1.891 +74: Performance: 707.545 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75468,18 +75139,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 49.600 0.484 +74: Performance: 2007.362 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (165 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75546,9 +75217,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.232 0.116 199.9 +74: Time: 0.004 0.002 197.2 74: (ns/day) (hour/ns) -74: Performance: 12.676 1.893 +74: Performance: 673.731 0.036 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75563,18 +75234,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 49.507 0.485 +74: Performance: 1916.800 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (166 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75641,9 +75312,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.232 0.116 199.9 +74: Time: 0.004 0.002 197.1 74: (ns/day) (hour/ns) -74: Performance: 12.684 1.892 +74: Performance: 706.814 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75658,18 +75329,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 49.612 0.484 +74: Performance: 2011.294 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (166 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75736,9 +75407,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.232 0.116 199.9 +74: Time: 0.004 0.002 197.1 74: (ns/day) (hour/ns) -74: Performance: 12.684 1.892 +74: Performance: 712.043 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75753,18 +75424,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 49.562 0.484 +74: Performance: 1927.595 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (166 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75831,9 +75502,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.230 0.115 199.9 +74: Time: 0.004 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 12.784 1.877 +74: Performance: 695.562 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75848,18 +75519,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 49.336 0.486 +74: Performance: 1995.011 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (164 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75926,9 +75597,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.232 0.116 199.9 +74: Time: 0.004 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 12.670 1.894 +74: Performance: 698.005 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75943,18 +75614,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.002 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 49.583 0.484 +74: Performance: 1760.673 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (165 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (14 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -76021,9 +75692,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.229 0.114 199.9 +74: Time: 0.004 0.002 197.1 74: (ns/day) (hour/ns) -74: Performance: 12.830 1.871 +74: Performance: 692.046 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -76038,18 +75709,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 49.726 0.483 +74: Performance: 2017.221 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (164 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -76116,9 +75787,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.230 0.115 199.9 +74: Time: 0.004 0.002 196.8 74: (ns/day) (hour/ns) -74: Performance: 12.766 1.880 +74: Performance: 707.220 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -76133,18 +75804,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.002 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 49.730 0.483 +74: Performance: 1821.045 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (163 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -76206,9 +75877,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.263 0.132 199.9 +74: Time: 0.004 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 11.157 2.151 +74: Performance: 797.075 0.030 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76224,18 +75895,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 47 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.090 0.045 199.8 +74: Time: 0.002 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 32.723 0.733 +74: Performance: 1812.472 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (209 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -76297,9 +75968,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 198.8 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 120.432 0.199 +74: Performance: 839.432 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76315,18 +75986,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 49 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.095 0.047 199.8 +74: Time: 0.002 0.001 192.0 74: (ns/day) (hour/ns) -74: Performance: 31.037 0.773 +74: Performance: 1834.602 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (122 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76388,9 +76059,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.346 0.173 199.9 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 8.480 2.830 +74: Performance: 811.352 0.030 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76410,14 +76081,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 189.7 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 2334.442 0.010 +74: Performance: 1886.859 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (219 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76479,9 +76150,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 192.8 +74: Time: 0.003 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 941.267 0.025 +74: Performance: 821.412 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76497,18 +76168,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 92 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.114 0.057 199.9 +74: Time: 0.002 0.001 192.2 74: (ns/day) (hour/ns) -74: Performance: 25.844 0.929 +74: Performance: 1834.056 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (195 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76570,9 +76241,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.065 0.032 199.5 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 45.381 0.529 +74: Performance: 791.952 0.030 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76588,15 +76259,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 20 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.010 0.005 198.4 +74: Time: 0.001 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 305.721 0.079 +74: Performance: 1909.669 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (223 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76658,9 +76332,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.305 0.153 199.9 +74: Time: 0.004 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 9.618 2.495 +74: Performance: 798.625 0.030 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76676,18 +76350,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.091 0.045 199.8 +74: Time: 0.002 0.001 192.0 74: (ns/day) (hour/ns) -74: Performance: 32.373 0.741 +74: Performance: 1864.022 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (253 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76749,9 +76423,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.294 0.147 199.9 +74: Time: 0.003 0.002 194.8 74: (ns/day) (hour/ns) -74: Performance: 9.980 2.405 +74: Performance: 819.773 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76767,18 +76441,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 43 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.091 0.046 199.8 +74: Time: 0.002 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 32.163 0.746 +74: Performance: 1736.846 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (240 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76840,9 +76514,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.300 0.150 199.9 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 9.774 2.455 +74: Performance: 829.263 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76858,18 +76532,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 58 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.097 0.048 199.8 +74: Time: 0.002 0.001 191.5 74: (ns/day) (hour/ns) -74: Performance: 30.350 0.791 +74: Performance: 1750.666 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (242 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76931,9 +76605,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.262 0.131 199.9 +74: Time: 0.003 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 11.222 2.139 +74: Performance: 834.995 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76949,18 +76623,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 189.3 +74: Time: 0.002 0.001 192.2 74: (ns/day) (hour/ns) -74: Performance: 2119.957 0.011 +74: Performance: 1760.170 0.014 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (183 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -77022,9 +76696,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.7 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 953.062 0.025 +74: Performance: 818.684 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -77040,18 +76714,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.091 0.046 199.7 +74: Time: 0.002 0.001 191.9 74: (ns/day) (hour/ns) -74: Performance: 32.208 0.745 +74: Performance: 1867.412 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (143 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -77113,9 +76787,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.297 0.149 199.9 +74: Time: 0.003 0.002 194.5 74: (ns/day) (hour/ns) -74: Performance: 9.874 2.431 +74: Performance: 831.389 0.029 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -77131,24 +76805,24 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 61 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.098 0.049 199.8 +74: Time: 0.001 0.001 192.1 74: (ns/day) (hour/ns) -74: Performance: 29.971 0.801 +74: Performance: 1906.124 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (241 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5932 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (20 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (528 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (9251 ms total) +74: [==========] 46 tests from 3 test suites ran. (1316 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 9.28 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 1.33 sec test 75 Start 75: MdrunTpiTests @@ -77185,7 +76859,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (287 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (158 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77213,7 +76887,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (265 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (149 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77241,13 +76915,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (341 ms) -75: [----------] 3 tests from Simple/TpiTest (894 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (150 ms) +75: [----------] 3 tests from Simple/TpiTest (457 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (910 ms total) +75: [==========] 3 tests from 1 test suite ran. (464 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.94 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.48 sec test 76 Start 76: MdrunMpiTests @@ -77294,16 +76968,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 53 % of the run time was spent in domain decomposition, -76: 29 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.134 0.034 399.7 +76: Time: 0.001 0.000 379.6 76: (ns/day) (hour/ns) -76: Performance: 2.578 9.310 +76: Performance: 260.149 0.092 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -823525385 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1110000657 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77314,7 +76988,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (542 ms) +76: [ OK ] MimicTest.OneQuantumMol (6 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77352,16 +77026,19 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 51 % of the run time was spent in domain decomposition, -76: 10 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: +76: NOTE: 5 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.301 0.075 399.8 +76: Time: 0.001 0.000 378.0 76: (ns/day) (hour/ns) -76: Performance: 1.148 20.914 +76: Performance: 306.848 0.078 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1213763879 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -6358153 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77372,7 +77049,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (140 ms) +76: [ OK ] MimicTest.AllQuantumMol (4 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77410,16 +77087,19 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 52 % of the run time was spent in domain decomposition, -76: 26 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: +76: NOTE: 6 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.329 0.082 399.9 +76: Time: 0.001 0.000 375.9 76: (ns/day) (hour/ns) -76: Performance: 1.051 22.832 +76: Performance: 343.822 0.070 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -234917897 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16828421 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77430,7 +77110,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (199 ms) +76: [ OK ] MimicTest.TwoQuantumMol (4 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77468,16 +77148,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 46 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.193 0.048 399.8 +76: Time: 0.001 0.000 383.5 76: (ns/day) (hour/ns) -76: Performance: 1.789 13.417 +76: Performance: 231.336 0.104 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1744828755 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -203424810 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77496,8 +77176,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (166 ms) -76: [----------] 4 tests from MimicTest (1048 ms total) +76: [ OK ] MimicTest.BondCuts (10 ms) +76: [----------] 4 tests from MimicTest (26 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77540,7 +77220,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -1079542418 +76: Setting the LD random seed to -8456985 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77551,7 +77231,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -165714579 +76: Setting the LD random seed to 1811259391 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77570,7 +77250,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -17125508 +76: Setting the LD random seed to -1074803970 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77587,7 +77267,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -278177058 +76: Setting the LD random seed to -1511197761 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77631,26 +77311,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 13.9%. -76: The balanceable part of the MD step is 50%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 7.0%. +76: Average load imbalance: 6.6%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 3.1%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: -76: NOTE: 7.0 % of the available CPU time was lost due to load imbalance -76: in the domain decomposition. -76: You can consider manually changing the decomposition (option -dd); -76: e.g. by using fewer domains along the box dimension in which there is -76: considerable inhomogeneity in the simulated system. 76: -76: NOTE: 17 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) +76: NOTE: 30 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.725 0.182 399.4 +76: Time: 0.008 0.002 393.6 76: (ns/day) (hour/ns) -76: Performance: 9.992 2.402 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (255 ms) +76: Performance: 886.705 0.027 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77681,11 +77355,14 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 17 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.107 0.277 399.7 +76: Time: 0.004 0.001 384.6 76: (ns/day) (hour/ns) -76: Performance: 6.550 3.664 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (414 ms) +76: Performance: 1652.763 0.015 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77717,18 +77394,17 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 26.1%. -76: The balanceable part of the MD step is 18%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 4.7%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 7.0%. +76: The balanceable part of the MD step is 6%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 3.592 0.898 400.0 +76: Time: 0.034 0.009 398.0 76: (ns/day) (hour/ns) -76: Performance: 2.020 11.879 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (12180 ms) +76: Performance: 210.240 0.114 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9681 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -77746,10 +77422,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.322 0.598 388.3 +76: Time: 0.041 0.010 397.4 76: (ns/day) (hour/ns) -76: Performance: 3.034 7.909 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (6909 ms) +76: Performance: 173.918 0.138 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5112 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77773,14 +77449,11 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 5 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 4.368 1.092 399.9 +76: Time: 0.031 0.008 378.4 76: (ns/day) (hour/ns) -76: Performance: 1.661 14.447 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (1828 ms) +76: Performance: 220.507 0.109 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (31 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -77799,20 +77472,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.225 0.306 399.9 +76: Time: 0.064 0.016 397.9 76: (ns/day) (hour/ns) -76: Performance: 5.925 4.050 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (457 ms) +76: Performance: 112.098 0.214 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (52 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (22046 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14888 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (23124 ms total) +76: [==========] 16 tests from 2 test suites ran. (14937 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77821,7 +77494,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 23.15 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 14.95 sec test 77 Start 77: MdrunMultiSimTests @@ -77838,12 +77511,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (8 ms total) +77: [==========] 2 tests from 1 test suite ran. (10 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.02 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.03 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77858,12 +77531,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (7 ms total) +78: [==========] 1 test from 1 test suite ran. (10 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.02 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.03 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77923,7 +77596,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to 1374945259 +80: Setting the LD random seed to -471073730 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77948,7 +77621,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -69535781 +80: Setting the LD random seed to 863233791 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77992,11 +77665,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.418 0.209 200.0 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 8.681 2.765 +80: Performance: 120.578 0.199 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (14431 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9653 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -78014,11 +77687,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.416 0.208 200.0 +80: Time: 0.029 0.014 199.4 80: (ns/day) (hour/ns) -80: Performance: 8.722 2.752 +80: Performance: 126.295 0.190 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (225 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78057,16 +77730,12 @@ 80: starting mdrun 'spc-and-methanol' 80: 0 steps, 0.0 ps. 80: -80: NOTE: 30 % of the run time was spent in domain decomposition, -80: 10 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.4 +80: Time: 0.006 0.003 195.5 80: (ns/day) (hour/ns) -80: Performance: 4.064 5.906 +80: Performance: 30.262 0.793 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (38315 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29792 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78163,11 +77832,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.440 0.220 200.0 +80: Time: 0.029 0.014 199.5 80: (ns/day) (hour/ns) -80: Performance: 8.244 2.911 +80: Performance: 126.309 0.190 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (241 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (20 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78184,10 +77853,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (53214 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (39486 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (53229 ms total) +80: [==========] 19 tests from 1 test suite ran. (39505 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78205,7 +77874,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 53.25 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 39.52 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -78252,7 +77921,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -106497 +81: Setting the LD random seed to -606160929 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78277,7 +77946,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to 2125975259 +81: Setting the LD random seed to -8237 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78323,17 +77992,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.8%. -81: The balanceable part of the MD step is 31%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.6%. +81: Average load imbalance: 13.3%. +81: The balanceable part of the MD step is 8%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: 81: +81: NOTE: 10 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.442 0.361 399.9 +81: Time: 0.060 0.015 397.4 81: (ns/day) (hour/ns) -81: Performance: 5.032 4.770 +81: Performance: 119.831 0.200 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (15812 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9711 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -78353,17 +78025,17 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 4.0%. -81: The balanceable part of the MD step is 23%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: Average load imbalance: 13.5%. +81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: 81: Core t (s) Wall t (s) (%) -81: Time: 2.264 0.566 400.0 +81: Time: 0.043 0.011 398.4 81: (ns/day) (hour/ns) -81: Performance: 3.205 7.488 +81: Performance: 166.277 0.144 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (1464 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (33 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78405,19 +78077,12 @@ 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: -81: NOTE: 22 % of the run time was spent in domain decomposition, -81: 2 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: -81: NOTE: 11 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options -81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.048 0.294 356.5 +81: Time: 0.007 0.002 383.9 81: (ns/day) (hour/ns) -81: Performance: 0.294 81.628 +81: Performance: 45.681 0.525 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (47451 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29968 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78453,11 +78118,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 3.693 0.923 400.0 +81: Time: 0.056 0.014 398.2 81: (ns/day) (hour/ns) -81: Performance: 1.965 12.213 +81: Performance: 129.573 0.185 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (8259 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (4159 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -78475,11 +78140,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.716 0.429 399.9 +81: Time: 0.057 0.014 397.0 81: (ns/day) (hour/ns) -81: Performance: 4.228 5.676 +81: Performance: 126.764 0.189 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (963 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (22 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78518,16 +78183,12 @@ 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: -81: NOTE: 16 % of the run time was spent in domain decomposition, -81: 3 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.125 0.032 396.1 +81: Time: 0.012 0.003 391.1 81: (ns/day) (hour/ns) -81: Performance: 2.728 8.798 +81: Performance: 28.922 0.830 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (28859 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18090 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78562,22 +78223,18 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 22.6%. -81: The balanceable part of the MD step is 20%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 4.6%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -81: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 14.5%. +81: The balanceable part of the MD step is 8%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: -81: NOTE: 14 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 13.112 3.310 396.1 +81: Time: 0.040 0.010 398.2 81: (ns/day) (hour/ns) -81: Performance: 0.548 43.783 +81: Performance: 181.676 0.132 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (4212 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78596,10 +78253,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (107025 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (62009 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (107040 ms total) +81: [==========] 19 tests from 1 test suite ran. (62037 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78614,7 +78271,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 107.06 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 62.06 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78671,9 +78328,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.002 97.9 +82: Time: 0.001 0.001 98.0 82: (ns/day) (hour/ns) -82: Performance: 935.692 0.026 +82: Performance: 983.335 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78722,7 +78379,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 95.9 82: (ns/day) (hour/ns) -82: Performance: 2455.398 0.010 +82: Performance: 2486.115 0.010 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78784,9 +78441,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.5 +82: Time: 0.001 0.001 95.7 82: (ns/day) (hour/ns) -82: Performance: 2632.732 0.009 +82: Performance: 2649.718 0.009 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78844,9 +78501,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.3 +82: Time: 0.001 0.001 95.9 82: (ns/day) (hour/ns) -82: Performance: 2573.347 0.009 +82: Performance: 2632.732 0.009 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78904,9 +78561,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.1 +82: Time: 0.001 0.001 97.1 82: (ns/day) (hour/ns) -82: Performance: 2526.905 0.009 +82: Performance: 1607.671 0.015 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78964,18 +78621,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.2 +82: Time: 0.001 0.001 95.7 82: (ns/day) (hour/ns) -82: Performance: 2583.058 0.009 +82: Performance: 2607.107 0.009 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (46 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (52 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (28 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (28 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (63 ms total) +82: [==========] 1 test from 1 test suite ran. (35 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.09 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.05 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -79037,18 +78694,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.4%. -83: The balanceable part of the MD step is 53%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 1.9%. +83: The balanceable part of the MD step is 55%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: -83: NOTE: 37 % of the run time was spent communicating energies, +83: NOTE: 32 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.004 0.002 195.5 +83: Time: 0.008 0.004 195.8 83: (ns/day) (hour/ns) -83: Performance: 759.770 0.032 +83: Performance: 342.522 0.070 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79100,18 +78757,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.4%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.7%. +83: Average load imbalance: 2.2%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: -83: NOTE: 26 % of the run time was spent communicating energies, +83: NOTE: 23 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 191.3 +83: Time: 0.004 0.002 191.9 83: (ns/day) (hour/ns) -83: Performance: 1720.356 0.014 +83: Performance: 711.057 0.034 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79177,19 +78834,20 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.8%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 5.8%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.3%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 28 % of the run time was spent communicating energies, +83: NOTE: 22 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 190.2 +83: Time: 0.004 0.002 191.9 83: (ns/day) (hour/ns) -83: Performance: 1945.553 0.012 +83: Performance: 721.550 0.033 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79252,18 +78910,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.2%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 0.5%. +83: The balanceable part of the MD step is 49%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.3%. 83: 83: -83: NOTE: 32 % of the run time was spent communicating energies, +83: NOTE: 29 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.3 +83: Time: 0.003 0.002 190.4 83: (ns/day) (hour/ns) -83: Performance: 1798.451 0.013 +83: Performance: 885.206 0.027 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79326,18 +78984,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.6%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.7%. +83: Average load imbalance: 1.3%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: -83: NOTE: 31 % of the run time was spent communicating energies, +83: NOTE: 29 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.4 +83: Time: 0.003 0.002 190.9 83: (ns/day) (hour/ns) -83: Performance: 1831.602 0.013 +83: Performance: 974.238 0.025 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79399,38 +79057,32 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 18.3%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 8.0%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 2.7%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.3%. 83: -83: NOTE: 8.0 % of the available CPU time was lost due to load imbalance -83: in the domain decomposition. -83: You can consider manually changing the decomposition (option -dd); -83: e.g. by using fewer domains along the box dimension in which there is -83: considerable inhomogeneity in the simulated system. 83: -83: NOTE: 25 % of the run time was spent in domain decomposition, -83: 0 % of the run time was spent in pair search, +83: NOTE: 10 % of the run time was spent in domain decomposition, +83: 5 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 41 % of the run time was spent communicating energies, +83: NOTE: 28 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.442 0.221 200.0 +83: Time: 0.003 0.001 191.0 83: (ns/day) (hour/ns) -83: Performance: 6.648 3.610 +83: Performance: 1069.826 0.022 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1523 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1523 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (72 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (72 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (1534 ms total) +83: [==========] 1 test from 1 test suite ran. (86 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 1.57 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.11 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79487,9 +79139,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.0 +84: Time: 0.003 0.003 98.1 84: (ns/day) (hour/ns) -84: Performance: 920.591 0.026 +84: Performance: 574.897 0.042 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79536,9 +79188,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2229.676 0.011 +84: Performance: 1730.018 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79595,9 +79247,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 1848.918 0.013 +84: Performance: 2130.956 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79657,7 +79309,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2514.528 0.010 +84: Performance: 2224.844 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79715,9 +79367,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2457.357 0.010 +84: Performance: 2127.277 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79775,12 +79427,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2590.662 0.009 +84: Performance: 2357.671 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (37 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79836,9 +79488,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2003.445 0.012 +84: Performance: 1733.425 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79893,9 +79545,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2263.260 0.011 +84: Performance: 2065.927 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79952,9 +79604,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 89.4 84: (ns/day) (hour/ns) -84: Performance: 2656.573 0.009 +84: Performance: 2350.475 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80012,9 +79664,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2542.548 0.009 +84: Performance: 2440.806 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80072,9 +79724,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2486.115 0.010 +84: Performance: 2454.420 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80132,12 +79784,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2548.860 0.009 +84: Performance: 2317.755 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (26 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (28 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -80185,9 +79837,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1984.088 0.012 +84: Performance: 1995.011 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80234,9 +79886,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1790.350 0.013 +84: Performance: 2285.935 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80285,9 +79937,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2386.902 0.010 +84: Performance: 2757.652 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80337,9 +79989,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2418.765 0.010 +84: Performance: 2543.598 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80391,7 +80043,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2537.312 0.009 +84: Performance: 2576.576 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80441,12 +80093,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2470.166 0.010 +84: Performance: 2465.224 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80494,9 +80146,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1046.296 0.023 +84: Performance: 2033.870 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80543,9 +80195,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2364.004 0.010 +84: Performance: 2301.305 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80594,9 +80246,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2683.185 0.009 +84: Performance: 2585.226 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80645,13 +80297,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 49 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 1190.453 0.020 +84: Performance: 2537.312 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80701,9 +80350,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2484.110 0.010 +84: Performance: 2604.902 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80753,12 +80402,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2426.386 0.010 +84: Performance: 2518.640 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (35 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80802,9 +80451,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1971.390 0.012 +84: Performance: 2086.215 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80847,9 +80496,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2329.147 0.010 +84: Performance: 2254.976 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80902,9 +80551,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2633.858 0.009 +84: Performance: 2666.924 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80958,9 +80607,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.5 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2570.127 0.009 +84: Performance: 2540.451 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -81014,9 +80663,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2548.860 0.009 +84: Performance: 2576.576 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -81070,12 +80719,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2581.976 0.009 +84: Performance: 2580.894 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (43 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -81127,9 +80776,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1975.816 0.012 +84: Performance: 1972.021 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81180,9 +80829,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2358.573 0.010 +84: Performance: 2289.332 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81235,9 +80884,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 1535.159 0.016 +84: Performance: 2692.567 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81291,9 +80940,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2518.640 0.010 +84: Performance: 2583.058 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81347,9 +80996,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2448.567 0.010 +84: Performance: 2590.662 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81403,12 +81052,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 1120.515 0.021 +84: Performance: 2586.311 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (34 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81452,9 +81101,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1972.652 0.012 +84: Performance: 1886.281 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81497,9 +81146,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2284.239 0.011 +84: Performance: 2222.436 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81544,9 +81193,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2634.984 0.009 +84: Performance: 2672.709 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81594,7 +81243,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2465.224 0.010 +84: Performance: 2630.484 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81640,9 +81289,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2259.110 0.011 +84: Performance: 2609.315 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81688,12 +81337,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2373.110 0.010 +84: Performance: 2614.853 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (36 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81737,9 +81386,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2041.284 0.012 +84: Performance: 2008.671 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81782,9 +81431,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2056.273 0.012 +84: Performance: 2287.632 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81829,9 +81478,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2692.567 0.009 +84: Performance: 2773.793 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81877,9 +81526,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2511.453 0.010 +84: Performance: 2627.119 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81927,7 +81576,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2364.004 0.010 +84: Performance: 2591.752 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81973,12 +81622,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 396.180 0.061 +84: Performance: 2590.662 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -82027,9 +81676,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 94.5 84: (ns/day) (hour/ns) -84: Performance: 2111.238 0.011 +84: Performance: 2089.754 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82077,9 +81726,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 93.6 84: (ns/day) (hour/ns) -84: Performance: 2421.617 0.010 +84: Performance: 2385.054 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82137,9 +81786,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.6 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2735.610 0.009 +84: Performance: 2731.971 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82198,9 +81847,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2614.853 0.009 +84: Performance: 2619.300 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82259,9 +81908,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2584.142 0.009 +84: Performance: 2623.762 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82320,12 +81969,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.1 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2630.484 0.009 +84: Performance: 2548.860 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (38 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82382,9 +82031,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2002.143 0.012 +84: Performance: 1995.011 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82440,9 +82089,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2359.477 0.010 +84: Performance: 2303.026 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82500,9 +82149,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.000 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2660.015 0.009 +84: Performance: 2857.418 0.008 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82561,9 +82210,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2534.181 0.009 +84: Performance: 2625.999 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82622,9 +82271,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2556.263 0.009 +84: Performance: 2588.485 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82683,12 +82332,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2353.168 0.010 +84: Performance: 2666.924 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (42 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82737,9 +82386,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.9 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 439.008 0.055 +84: Performance: 2056.273 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82787,9 +82436,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2181.513 0.011 +84: Performance: 2341.541 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82839,9 +82488,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2704.387 0.009 +84: Performance: 2814.342 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82892,9 +82541,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2563.709 0.009 +84: Performance: 2669.235 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82945,9 +82594,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2496.189 0.010 +84: Performance: 2656.573 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82998,12 +82647,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2513.502 0.010 +84: Performance: 2691.391 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -83052,9 +82701,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1312.440 0.018 +84: Performance: 2006.708 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83102,9 +82751,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2194.725 0.011 +84: Performance: 2314.273 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83154,9 +82803,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2725.926 0.009 +84: Performance: 2166.934 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83207,9 +82856,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2499.227 0.010 +84: Performance: 2535.224 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83260,9 +82909,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2524.833 0.010 +84: Performance: 2577.654 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83313,12 +82962,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2518.640 0.010 +84: Performance: 2515.555 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83362,9 +83011,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1897.319 0.013 +84: Performance: 2034.542 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83407,9 +83056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 2309.068 0.010 +84: Performance: 1764.707 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83462,9 +83111,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2728.341 0.009 +84: Performance: 2807.928 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83520,7 +83169,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2634.984 0.009 +84: Performance: 2603.801 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83574,9 +83223,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2527.942 0.009 +84: Performance: 2653.141 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83630,12 +83279,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1429.372 0.017 +84: Performance: 2579.813 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83687,9 +83336,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1956.365 0.012 +84: Performance: 2015.242 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83740,9 +83389,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2289.332 0.010 +84: Performance: 2187.711 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83795,9 +83444,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2520.701 0.010 +84: Performance: 2630.484 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83850,13 +83499,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 49 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1094.050 0.022 +84: Performance: 2448.567 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83910,9 +83556,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2409.305 0.010 +84: Performance: 2522.766 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83966,12 +83612,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2454.420 0.010 +84: Performance: 2413.080 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -84015,9 +83661,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1936.076 0.012 +84: Performance: 1882.247 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84060,9 +83706,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2274.121 0.011 +84: Performance: 2151.045 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84107,9 +83753,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2646.303 0.009 +84: Performance: 2525.869 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84157,7 +83803,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2377.690 0.010 +84: Performance: 2531.057 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84203,9 +83849,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2493.158 0.010 +84: Performance: 2546.752 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84253,10 +83899,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2474.134 0.010 +84: Performance: 2495.178 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -84300,9 +83946,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.1 +84: Time: 0.001 0.001 94.3 84: (ns/day) (hour/ns) -84: Performance: 936.688 0.026 +84: Performance: 1980.898 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84345,9 +83991,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2280.012 0.011 +84: Performance: 2141.326 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84392,9 +84038,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2627.119 0.009 +84: Performance: 2497.201 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84440,9 +84086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 1251.644 0.019 +84: Performance: 2438.873 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84490,7 +84136,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2496.189 0.010 +84: Performance: 2490.135 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84536,12 +84182,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2475.128 0.010 +84: Performance: 2525.869 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84589,9 +84235,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.1 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 870.263 0.028 +84: Performance: 1667.278 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84638,9 +84284,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1739.789 0.014 +84: Performance: 1902.005 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84699,7 +84345,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 2016.561 0.012 +84: Performance: 2091.172 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84757,9 +84403,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 2003.445 0.012 +84: Performance: 2008.671 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84817,9 +84463,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1986.007 0.012 +84: Performance: 1974.549 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84877,12 +84523,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1898.488 0.013 +84: Performance: 1927.595 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (35 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84938,9 +84584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 1477.006 0.016 +84: Performance: 1559.644 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84995,9 +84641,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 1651.634 0.015 +84: Performance: 1664.126 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85054,9 +84700,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 285.874 0.084 +84: Performance: 1973.917 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85114,9 +84760,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1750.666 0.014 +84: Performance: 1869.112 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85174,9 +84820,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1756.656 0.014 +84: Performance: 1837.886 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85234,12 +84880,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1747.686 0.014 +84: Performance: 1746.200 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (56 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -85287,9 +84933,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1521.886 0.016 +84: Performance: 1272.587 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85336,9 +84982,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 278.937 0.086 +84: Performance: 1769.269 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85387,9 +85033,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1857.279 0.013 +84: Performance: 1949.555 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85439,9 +85085,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1730.504 0.014 +84: Performance: 1824.280 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85491,9 +85137,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1797.139 0.013 +84: Performance: 1842.834 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85543,12 +85189,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1789.830 0.013 +84: Performance: 1816.213 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (56 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -85592,9 +85238,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 284.121 0.084 +84: Performance: 1623.773 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85637,9 +85283,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1539.379 0.016 +84: Performance: 1799.764 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85692,9 +85338,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1994.365 0.012 +84: Performance: 2021.856 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85748,9 +85394,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1913.228 0.013 +84: Performance: 1955.123 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85804,9 +85450,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1853.925 0.013 +84: Performance: 1594.769 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85860,12 +85506,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1861.769 0.013 +84: Performance: 1821.583 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85917,9 +85563,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1484.480 0.016 +84: Performance: 1567.182 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85970,9 +85616,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1610.192 0.015 +84: Performance: 1753.656 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86025,9 +85671,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1857.279 0.013 +84: Performance: 1961.348 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86081,9 +85727,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1757.659 0.014 +84: Performance: 1759.667 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86137,9 +85783,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1710.326 0.014 +84: Performance: 1727.108 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86193,12 +85839,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1776.923 0.014 +84: Performance: 1814.074 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (54 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -86242,9 +85888,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 268.143 0.090 +84: Performance: 1585.330 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86287,9 +85933,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1639.764 0.015 +84: Performance: 1502.217 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86334,9 +85980,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1826.985 0.013 +84: Performance: 1896.735 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86382,9 +86028,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.6 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 288.796 0.083 +84: Performance: 1846.147 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86430,9 +86076,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1562.809 0.015 +84: Performance: 1878.803 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86478,12 +86124,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1709.851 0.014 +84: Performance: 1844.489 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (58 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86527,9 +86173,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1316.085 0.018 +84: Performance: 1333.173 0.018 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86572,9 +86218,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 769.497 0.031 +84: Performance: 1466.110 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86627,9 +86273,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1597.664 0.015 +84: Performance: 1637.150 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86683,9 +86329,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1529.063 0.016 +84: Performance: 1522.638 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86739,9 +86385,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1526.411 0.016 +84: Performance: 1399.817 0.017 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86795,12 +86441,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1486.630 0.016 +84: Performance: 1560.829 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (37 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (27 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86854,9 +86500,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 999.934 0.024 +84: Performance: 1063.822 0.023 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86909,9 +86555,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1111.820 0.022 +84: Performance: 1110.417 0.022 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86974,9 +86620,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1203.946 0.020 +84: Performance: 1219.437 0.020 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87040,9 +86686,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.8 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 622.031 0.039 +84: Performance: 1182.229 0.020 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87106,9 +86752,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1167.885 0.021 +84: Performance: 1213.432 0.020 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87172,12 +86818,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.7 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 701.263 0.034 +84: Performance: 1189.304 0.020 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (38 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -87223,7 +86869,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1243.811 0.019 +84: Performance: 1276.542 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87266,9 +86912,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.8 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 807.523 0.030 +84: Performance: 1453.656 0.017 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87313,9 +86959,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1503.317 0.016 +84: Performance: 1297.240 0.019 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87361,9 +87007,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 923.212 0.026 +84: Performance: 1505.889 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87409,9 +87055,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1467.157 0.016 +84: Performance: 1481.268 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87457,18 +87103,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.2 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 835.675 0.029 +84: Performance: 1434.364 0.017 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (35 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (968 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (27 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (655 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (987 ms total) +84: [==========] 25 tests from 1 test suite ran. (667 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.02 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.69 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87531,17 +87177,17 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 38 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 195.2 +85: Time: 0.008 0.004 195.0 85: (ns/day) (hour/ns) -85: Performance: 784.789 0.031 +85: Performance: 363.618 0.066 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87592,29 +87238,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 20.4%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 11.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -85: -85: NOTE: 11.0 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: -85: NOTE: 18 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.208 0.620 194.8 +85: Time: 0.004 0.002 189.8 85: (ns/day) (hour/ns) -85: Performance: 2.370 10.129 +85: Performance: 756.133 0.032 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87675,29 +87311,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 42.7%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 16.2%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: -85: NOTE: 16.2 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 23 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.800 0.416 192.3 +85: Time: 0.003 0.002 189.4 85: (ns/day) (hour/ns) -85: Performance: 3.531 6.797 +85: Performance: 881.281 0.027 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87760,18 +87390,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.004 0.002 190.8 85: (ns/day) (hour/ns) -85: Performance: 1565.987 0.015 +85: Performance: 792.003 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87834,18 +87464,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 7 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.003 0.001 188.8 85: (ns/day) (hour/ns) -85: Performance: 2028.513 0.012 +85: Performance: 1026.167 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87908,21 +87542,25 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: 85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.002 0.001 189.0 85: (ns/day) (hour/ns) -85: Performance: 1991.142 0.012 +85: Performance: 1132.774 0.021 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2650 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -87983,18 +87621,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.0 +85: Time: 0.003 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 1536.883 0.016 +85: Performance: 815.973 0.029 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88053,29 +87691,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 18.1%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 8.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -85: -85: NOTE: 8.9 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: -85: NOTE: 17 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 56 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.248 0.624 200.0 +85: Time: 0.003 0.002 190.5 85: (ns/day) (hour/ns) -85: Performance: 2.354 10.196 +85: Performance: 957.357 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88137,18 +87765,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 4.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.003 0.001 189.4 85: (ns/day) (hour/ns) -85: Performance: 1960.724 0.012 +85: Performance: 1050.042 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88210,19 +87842,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.7%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.4 +85: Time: 0.003 0.001 189.5 85: (ns/day) (hour/ns) -85: Performance: 1837.886 0.013 +85: Performance: 1046.474 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88284,19 +87917,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.3%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.003 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 1950.172 0.012 +85: Performance: 861.320 0.028 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88358,22 +87992,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.2%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1837.064 0.013 +85: Performance: 1132.566 0.021 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1390 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88425,29 +88060,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 16.6%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 8.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -85: -85: NOTE: 8.4 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.2%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: -85: NOTE: 14 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 38 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.500 0.782 191.8 +85: Time: 0.003 0.002 189.1 85: (ns/day) (hour/ns) -85: Performance: 1.878 12.777 +85: Performance: 952.841 0.025 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88499,28 +88124,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 19.9%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 10.8%. +85: Average load imbalance: 7.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 10.8 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. -85: -85: NOTE: 17 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.112 0.572 194.4 +85: Time: 0.003 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 2.568 9.345 +85: Performance: 1037.224 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88574,28 +88190,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 20.0%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 10.9%. +85: Average load imbalance: 7.3%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 10.9 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 16 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.116 0.590 189.2 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 2.490 9.638 +85: Performance: 1182.456 0.020 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88650,24 +88261,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 17.3%. -85: The balanceable part of the MD step is 61%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 10.5%. +85: Average load imbalance: 8.1%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 10.5 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 53 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.605 0.303 200.0 +85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 4.853 4.946 +85: Performance: 1156.810 0.021 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88722,18 +88328,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.8 +85: Time: 0.003 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 2014.253 0.012 +85: Performance: 1089.888 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88787,22 +88393,27 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.5%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1979.307 0.012 +85: Performance: 1251.136 0.019 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5322 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (42 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88854,19 +88465,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.5%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.003 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1619.291 0.015 +85: Performance: 1049.416 0.023 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88917,19 +88529,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.6%. +85: The balanceable part of the MD step is 32%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 37 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.003 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1768.253 0.014 +85: Performance: 986.089 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88982,19 +88595,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.002 0.001 188.1 85: (ns/day) (hour/ns) -85: Performance: 1993.720 0.012 +85: Performance: 1299.703 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89048,19 +88666,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.7%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.6 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1877.085 0.013 +85: Performance: 1308.676 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89114,19 +88737,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1878.803 0.013 +85: Performance: 1289.637 0.019 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89180,22 +88808,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.4%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1915.607 0.013 +85: Performance: 1213.312 0.020 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (218 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (38 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -89241,13 +88870,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.002 0.001 187.2 85: (ns/day) (hour/ns) -85: Performance: 1716.282 0.014 +85: Performance: 1263.712 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89292,13 +88921,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 174.7 85: (ns/day) (hour/ns) -85: Performance: 2023.516 0.012 +85: Performance: 1289.502 0.019 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89353,13 +88982,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.5 +85: Time: 0.002 0.001 189.0 85: (ns/day) (hour/ns) -85: Performance: 2303.887 0.010 +85: Performance: 1530.392 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89415,13 +89044,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.5 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 2100.083 0.011 +85: Performance: 1320.033 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89477,13 +89106,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 2154.430 0.011 +85: Performance: 1503.868 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89539,16 +89168,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.844 0.454 185.9 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 3.236 7.416 +85: Performance: 1505.889 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1361 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89602,14 +89231,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) +85: NOTE: 26 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.117 0.059 199.9 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 24.982 0.961 +85: Performance: 1250.120 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89662,13 +89290,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 58 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.048 0.548 191.3 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 2.681 8.952 +85: Performance: 1372.681 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89723,13 +89351,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 187.8 +85: Time: 0.002 0.001 189.2 85: (ns/day) (hour/ns) -85: Performance: 2167.315 0.011 +85: Performance: 1491.669 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89785,13 +89413,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 2083.393 0.012 +85: Performance: 1443.946 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89847,13 +89475,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.2 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 2124.709 0.011 +85: Performance: 1522.450 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89909,16 +89537,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.1 +85: Time: 0.002 0.001 184.1 85: (ns/day) (hour/ns) -85: Performance: 2110.154 0.011 +85: Performance: 1399.499 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2405 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89964,13 +89592,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 1721.077 0.014 +85: Performance: 1290.177 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90015,13 +89643,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 184.1 85: (ns/day) (hour/ns) -85: Performance: 1945.553 0.012 +85: Performance: 1364.624 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90068,13 +89696,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.0 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 2171.517 0.011 +85: Performance: 1488.246 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90122,13 +89750,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 2046.029 0.012 +85: Performance: 1407.653 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90176,13 +89804,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.0 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 2024.513 0.012 +85: Performance: 1456.750 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90230,16 +89858,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 187.7 +85: Time: 0.002 0.001 183.1 85: (ns/day) (hour/ns) -85: Performance: 2024.846 0.012 +85: Performance: 1407.332 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (176 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -90285,13 +89913,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.8 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1690.845 0.014 +85: Performance: 1272.193 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90336,13 +89964,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 187.6 85: (ns/day) (hour/ns) -85: Performance: 1914.417 0.013 +85: Performance: 1365.531 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90389,13 +90017,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 188.4 85: (ns/day) (hour/ns) -85: Performance: 2202.178 0.011 +85: Performance: 1493.296 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90443,13 +90071,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.2 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1829.698 0.013 +85: Performance: 1434.865 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90497,13 +90125,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 187.7 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 2077.422 0.012 +85: Performance: 1468.731 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90551,16 +90179,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 187.6 85: (ns/day) (hour/ns) -85: Performance: 2042.637 0.012 +85: Performance: 1394.430 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (660 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90611,13 +90239,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1733.913 0.014 +85: Performance: 1303.416 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90667,13 +90295,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.0 +85: Time: 0.002 0.001 186.1 85: (ns/day) (hour/ns) -85: Performance: 2123.976 0.011 +85: Performance: 1365.985 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90733,17 +90361,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 83 % of the run time was spent in domain decomposition, -85: 1 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.9 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 369.241 0.065 +85: Performance: 1589.420 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90804,13 +90428,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.6 +85: Time: 0.002 0.001 189.5 85: (ns/day) (hour/ns) -85: Performance: 2119.227 0.011 +85: Performance: 1509.395 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90871,13 +90495,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 2079.174 0.012 +85: Performance: 1468.556 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90938,16 +90562,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 187.6 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 2106.546 0.011 +85: Performance: 1506.442 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (176 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -91006,13 +90630,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.178 0.605 194.7 +85: Time: 0.003 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 2.429 9.882 +85: Performance: 1101.384 0.022 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91070,13 +90694,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.928 0.480 193.3 +85: Time: 0.002 0.001 189.2 85: (ns/day) (hour/ns) -85: Performance: 3.061 7.841 +85: Performance: 1428.709 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91136,13 +90760,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 58 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.724 0.894 192.8 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1.643 14.606 +85: Performance: 1487.348 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91203,13 +90827,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 187.7 85: (ns/day) (hour/ns) -85: Performance: 2041.622 0.012 +85: Performance: 1481.090 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91270,13 +90894,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.1 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 2080.930 0.012 +85: Performance: 1468.031 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91337,16 +90961,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 2074.623 0.012 +85: Performance: 1426.228 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4497 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91397,13 +91021,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 176.8 85: (ns/day) (hour/ns) -85: Performance: 1705.119 0.014 +85: Performance: 1162.815 0.021 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91457,9 +91081,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1924.584 0.012 +85: Performance: 1374.826 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91511,13 +91135,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 186.7 85: (ns/day) (hour/ns) -85: Performance: 1978.036 0.012 +85: Performance: 1438.047 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91570,13 +91194,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.1 +85: Time: 0.002 0.001 188.4 85: (ns/day) (hour/ns) -85: Performance: 2087.276 0.011 +85: Performance: 1454.342 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91629,13 +91253,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.1 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 2055.244 0.012 +85: Performance: 1432.030 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91688,16 +91312,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 2064.196 0.012 +85: Performance: 1434.865 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (830 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91748,13 +91372,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1737.826 0.014 +85: Performance: 1237.191 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91808,9 +91432,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1984.727 0.012 +85: Performance: 1428.875 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91862,13 +91486,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 187.9 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 2200.605 0.011 +85: Performance: 1494.927 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91921,13 +91545,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 85 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.4 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 86.964 0.276 +85: Performance: 1460.029 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -91980,13 +91604,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.1 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 2138.724 0.011 +85: Performance: 1489.505 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92039,16 +91663,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.240 0.652 190.2 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 2.253 10.653 +85: Performance: 1504.235 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2113 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -92094,13 +91718,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 193.5 85: (ns/day) (hour/ns) -85: Performance: 1655.406 0.014 +85: Performance: 1286.674 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92145,13 +91769,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.4 +85: Time: 0.002 0.001 188.6 85: (ns/day) (hour/ns) -85: Performance: 1996.304 0.012 +85: Performance: 1414.927 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92206,13 +91830,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 2223.640 0.011 +85: Performance: 1652.520 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92268,17 +91892,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 20 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 18 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.453 0.226 200.0 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 6.487 3.700 +85: Performance: 1601.194 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92334,13 +91954,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.8 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 2241.438 0.011 +85: Performance: 1603.277 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92396,16 +92016,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.6 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 2106.546 0.011 +85: Performance: 1612.299 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1565 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92459,13 +92079,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.0 +85: Time: 0.002 0.001 193.6 85: (ns/day) (hour/ns) -85: Performance: 1718.916 0.014 +85: Performance: 1254.831 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92518,13 +92138,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 57 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.608 0.832 193.3 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 1.765 13.594 +85: Performance: 1311.183 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92579,13 +92199,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.288 0.668 192.8 +85: Time: 0.001 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 2.199 10.913 +85: Performance: 1954.813 0.012 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92641,13 +92261,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1995.657 0.012 +85: Performance: 1477.006 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92703,13 +92323,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.7 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 2027.845 0.012 +85: Performance: 1442.255 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92765,16 +92385,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.6 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 2020.861 0.012 +85: Performance: 1465.935 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (3908 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92820,13 +92440,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.002 0.001 193.7 85: (ns/day) (hour/ns) -85: Performance: 1673.392 0.014 +85: Performance: 1267.742 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92871,13 +92491,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.5 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1929.104 0.012 +85: Performance: 1434.364 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92924,13 +92544,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.6 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 2132.431 0.011 +85: Performance: 1514.404 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92978,13 +92598,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 2077.071 0.012 +85: Performance: 1485.017 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93032,13 +92652,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.8 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 2150.670 0.011 +85: Performance: 1507.548 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93086,16 +92706,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.6 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 2060.055 0.012 +85: Performance: 1514.404 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (341 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -93141,13 +92761,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.584 0.812 195.1 +85: Time: 0.002 0.001 193.6 85: (ns/day) (hour/ns) -85: Performance: 1.809 13.267 +85: Performance: 1281.588 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93192,13 +92812,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.9 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1966.356 0.012 +85: Performance: 1350.267 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93245,13 +92865,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 58 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.360 0.704 193.2 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 2.087 11.501 +85: Performance: 1492.211 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93299,13 +92919,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.7 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 2027.178 0.012 +85: Performance: 1416.228 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93353,13 +92973,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.0 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 2009.654 0.012 +85: Performance: 1472.769 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93407,16 +93027,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1928.500 0.012 +85: Performance: 1432.696 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (4015 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93468,16 +93088,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.8%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: 85: +85: NOTE: 9 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.8 +85: Time: 0.003 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 941.483 0.025 +85: Performance: 817.706 0.029 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93529,28 +93153,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 10.9%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 6.5%. +85: Average load imbalance: 7.9%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 6.5 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. -85: -85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.768 1.407 196.7 +85: Time: 0.003 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 1.044 22.996 +85: Performance: 884.190 0.027 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93611,16 +93226,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 12.0%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: +85: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.3 +85: Time: 0.003 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1383.160 0.017 +85: Performance: 1018.869 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93682,16 +93306,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 12.8%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.9 +85: Time: 0.003 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 1338.677 0.018 +85: Performance: 918.874 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93754,28 +93384,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 42.9%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 16.1%. +85: Average load imbalance: 12.9%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 16.1 % of the available CPU time was lost due to load imbalance +85: NOTE: 5.5 % of the available CPU time was lost due to load imbalance 85: in the domain decomposition. 85: You can consider manually changing the decomposition (option -dd); 85: e.g. by using fewer domains along the box dimension in which there is 85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 21 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.976 1.010 195.7 +85: Time: 0.003 0.002 190.9 85: (ns/day) (hour/ns) -85: Performance: 1.454 16.502 +85: Performance: 968.723 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93837,19 +93460,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 16.1%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 7.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.003 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1348.494 0.018 +85: Performance: 979.427 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (3904 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93909,16 +93538,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.0%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 8 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.127 0.063 199.8 +85: Time: 0.004 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 23.174 1.036 +85: Performance: 763.820 0.031 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93977,19 +93610,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.3%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.004 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 1148.614 0.021 +85: Performance: 799.714 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94050,19 +93684,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.1%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.003 0.002 191.4 85: (ns/day) (hour/ns) -85: Performance: 1273.245 0.019 +85: Performance: 906.970 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94124,16 +93759,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.7%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: 85: +85: NOTE: 9 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.013 199.0 +85: Time: 0.003 0.002 191.6 85: (ns/day) (hour/ns) -85: Performance: 109.268 0.220 +85: Performance: 921.486 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94195,19 +93834,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.2%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Part of the total run time spent waiting due to load imbalance: 4.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.003 0.002 191.4 85: (ns/day) (hour/ns) -85: Performance: 1187.928 0.020 +85: Performance: 864.463 0.028 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94270,27 +93910,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 10.5%. -85: The balanceable part of the MD step is 60%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 6.3%. +85: Average load imbalance: 8.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 6.3 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.987 0.993 200.0 +85: Time: 0.003 0.002 190.9 85: (ns/day) (hour/ns) -85: Performance: 1.479 16.231 +85: Performance: 859.218 0.028 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (2574 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94342,19 +93977,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.2%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.8 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 1041.432 0.023 +85: Performance: 747.781 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94406,28 +94047,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 11.6%. -85: The balanceable part of the MD step is 64%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 7.4%. +85: Average load imbalance: 7.0%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 7.4 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. -85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 52 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.316 1.159 199.9 +85: Time: 0.004 0.002 191.5 85: (ns/day) (hour/ns) -85: Performance: 1.268 18.931 +85: Performance: 800.337 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94481,24 +94113,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 11.3%. -85: The balanceable part of the MD step is 68%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 7.7%. +85: Average load imbalance: 8.3%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 7.7 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.832 1.420 199.4 +85: Time: 0.003 0.002 191.3 85: (ns/day) (hour/ns) -85: Performance: 1.034 23.204 +85: Performance: 909.044 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94552,19 +94179,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.6%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.4 +85: Time: 0.003 0.002 191.4 85: (ns/day) (hour/ns) -85: Performance: 1231.872 0.019 +85: Performance: 866.286 0.028 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94618,16 +94246,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.8%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 9 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.003 0.002 191.6 85: (ns/day) (hour/ns) -85: Performance: 1154.318 0.021 +85: Performance: 876.267 0.027 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94681,19 +94313,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 17%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.7%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: 85: +85: NOTE: 10 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.6 +85: Time: 0.003 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 688.912 0.035 +85: Performance: 806.044 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (3529 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (38 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94739,13 +94375,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.7 +85: Time: 0.003 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 1164.133 0.021 +85: Performance: 821.906 0.029 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94790,13 +94426,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.9 +85: Time: 0.003 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1274.166 0.019 +85: Performance: 980.284 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94851,10 +94487,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.4 +85: Time: 0.003 0.001 188.9 85: (ns/day) (hour/ns) -85: Performance: 1510.320 0.016 +85: Performance: 1072.433 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94910,13 +94549,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.368 1.200 197.3 +85: Time: 0.003 0.001 188.1 85: (ns/day) (hour/ns) -85: Performance: 1.224 19.606 +85: Performance: 1020.135 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94972,13 +94611,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.2 +85: Time: 0.003 0.002 190.7 85: (ns/day) (hour/ns) -85: Performance: 1200.778 0.020 +85: Performance: 924.459 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -95034,13 +94673,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.5 +85: Time: 0.003 0.002 190.4 85: (ns/day) (hour/ns) -85: Performance: 1405.566 0.017 +85: Performance: 947.128 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (2024 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -95094,13 +94736,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.004 0.002 190.0 85: (ns/day) (hour/ns) -85: Performance: 1145.731 0.021 +85: Performance: 783.591 0.031 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95153,13 +94795,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.5 +85: Time: 0.003 0.002 189.8 85: (ns/day) (hour/ns) -85: Performance: 1296.148 0.019 +85: Performance: 907.638 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95214,13 +94856,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 186.7 +85: Time: 0.003 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1442.762 0.017 +85: Performance: 992.044 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95276,13 +94918,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.4 +85: Time: 0.003 0.002 190.2 85: (ns/day) (hour/ns) -85: Performance: 1310.068 0.018 +85: Performance: 927.311 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95338,13 +94980,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.0 +85: Time: 0.003 0.002 190.4 85: (ns/day) (hour/ns) -85: Performance: 1292.071 0.019 +85: Performance: 917.233 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95400,16 +95042,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.8 +85: Time: 0.003 0.002 191.0 85: (ns/day) (hour/ns) -85: Performance: 1306.456 0.018 +85: Performance: 888.014 0.027 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (248 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (38 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95455,17 +95097,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.913 0.457 200.0 +85: Time: 0.004 0.002 190.5 85: (ns/day) (hour/ns) -85: Performance: 3.217 7.460 +85: Performance: 776.921 0.031 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95510,13 +95148,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.4 +85: Time: 0.003 0.002 189.4 85: (ns/day) (hour/ns) -85: Performance: 1254.831 0.019 +85: Performance: 927.311 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95563,13 +95201,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.3 +85: Time: 0.003 0.002 189.7 85: (ns/day) (hour/ns) -85: Performance: 1405.085 0.017 +85: Performance: 942.275 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95617,13 +95255,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.6 +85: Time: 0.003 0.002 190.0 85: (ns/day) (hour/ns) -85: Performance: 1343.787 0.018 +85: Performance: 913.764 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95671,13 +95309,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 52 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.703 1.368 197.7 +85: Time: 0.003 0.002 189.8 85: (ns/day) (hour/ns) -85: Performance: 1.074 22.345 +85: Performance: 930.533 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95725,16 +95363,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.286 0.643 200.0 +85: Time: 0.003 0.002 189.8 85: (ns/day) (hour/ns) -85: Performance: 2.285 10.505 +85: Performance: 942.275 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (3905 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (39 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95780,13 +95418,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.1 +85: Time: 0.004 0.002 193.1 85: (ns/day) (hour/ns) -85: Performance: 1036.352 0.023 +85: Performance: 676.505 0.035 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95831,13 +95469,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.1 +85: Time: 0.004 0.002 191.3 85: (ns/day) (hour/ns) -85: Performance: 1112.724 0.022 +85: Performance: 711.262 0.034 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95892,13 +95530,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.963 0.982 200.0 +85: Time: 0.004 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 1.496 16.040 +85: Performance: 718.227 0.033 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95954,13 +95592,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.8 +85: Time: 0.004 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 1152.267 0.021 +85: Performance: 659.381 0.036 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96016,10 +95654,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 15 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.004 0.002 192.3 85: (ns/day) (hour/ns) -85: Performance: 1167.885 0.021 +85: Performance: 719.359 0.033 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96075,13 +95716,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 15 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.166 0.083 199.8 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 17.645 1.360 +85: Performance: 732.227 0.033 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (2462 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (41 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -96137,10 +95781,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 18 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.4 +85: Time: 0.006 0.003 194.0 85: (ns/day) (hour/ns) -85: Performance: 836.696 0.029 +85: Performance: 500.454 0.048 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96195,10 +95842,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 20 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.5 +85: Time: 0.006 0.003 193.6 85: (ns/day) (hour/ns) -85: Performance: 915.529 0.026 +85: Performance: 513.041 0.047 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96263,13 +95913,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 62 % of the run time was spent communicating energies, +85: NOTE: 19 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.622 1.328 197.4 +85: Time: 0.005 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 1.106 21.698 +85: Performance: 548.461 0.044 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96335,13 +95985,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 53 % of the run time was spent communicating energies, +85: NOTE: 17 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 3.512 1.788 196.4 +85: Time: 0.005 0.003 193.8 85: (ns/day) (hour/ns) -85: Performance: 0.822 29.213 +85: Performance: 520.430 0.046 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96407,17 +96057,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 15 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.376 0.688 200.0 +85: Time: 0.005 0.003 194.0 85: (ns/day) (hour/ns) -85: Performance: 2.135 11.240 +85: Performance: 521.885 0.046 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96483,13 +96129,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 18 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.8 +85: Time: 0.006 0.003 194.0 85: (ns/day) (hour/ns) -85: Performance: 954.983 0.025 +85: Performance: 509.856 0.047 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (5911 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96535,10 +96184,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 15 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.0 +85: Time: 0.004 0.002 192.9 85: (ns/day) (hour/ns) -85: Performance: 1031.234 0.023 +85: Performance: 657.586 0.036 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96583,13 +96235,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 3.217 1.609 200.0 +85: Time: 0.004 0.002 192.9 85: (ns/day) (hour/ns) -85: Performance: 0.913 26.288 +85: Performance: 694.895 0.035 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96636,13 +96288,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 3.309 1.690 195.8 +85: Time: 0.004 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 0.869 27.612 +85: Performance: 731.792 0.033 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96690,13 +96342,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 17 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.254 1.127 200.0 +85: Time: 0.004 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 1.303 18.415 +85: Performance: 693.565 0.035 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96744,13 +96396,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.004 0.002 192.7 85: (ns/day) (hour/ns) -85: Performance: 1149.472 0.021 +85: Performance: 683.106 0.035 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96798,19 +96450,22 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 14 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.0 +85: Time: 0.004 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 1130.695 0.021 +85: Performance: 709.460 0.034 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (6868 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (63062 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (990 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (63069 ms total) +85: [==========] 25 tests from 1 test suite ran. (1005 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 63.08 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.03 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96876,9 +96531,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1841.732 0.013 +86: Performance: 1773.854 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96934,9 +96589,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2144.307 0.011 +86: Performance: 1973.917 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97002,9 +96657,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2627.119 0.009 +86: Performance: 2446.622 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97071,9 +96726,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2466.210 0.010 +86: Performance: 2196.290 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97140,9 +96795,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2176.888 0.011 +86: Performance: 2228.063 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97209,12 +96864,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.7 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 87.408 0.275 +86: Performance: 2109.792 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3037 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (885 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97271,9 +96926,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1790.350 0.013 +86: Performance: 1716.521 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97329,9 +96984,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2030.519 0.012 +86: Performance: 1907.305 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97391,7 +97046,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2295.303 0.010 +86: Performance: 2280.857 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97450,9 +97105,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2212.857 0.011 +86: Performance: 2161.612 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97511,9 +97166,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2197.857 0.011 +86: Performance: 2190.823 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97572,12 +97227,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 1859.521 0.013 +86: Performance: 2191.602 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2828 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (851 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97634,9 +97289,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1795.568 0.013 +86: Performance: 1701.821 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97692,9 +97347,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2048.751 0.012 +86: Performance: 1943.405 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97752,9 +97407,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2472.148 0.010 +86: Performance: 2241.031 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97813,9 +97468,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 93.1 86: (ns/day) (hour/ns) -86: Performance: 2309.068 0.010 +86: Performance: 2178.428 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97874,9 +97529,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 113.744 0.211 +86: Performance: 2160.096 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97935,12 +97590,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2407.422 0.010 +86: Performance: 2216.838 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3761 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (839 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97993,9 +97648,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1851.696 0.013 +86: Performance: 1832.419 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98047,9 +97702,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2162.371 0.011 +86: Performance: 2096.866 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98111,9 +97766,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2548.860 0.009 +86: Performance: 2457.357 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98176,9 +97831,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.7 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 87.172 0.275 +86: Performance: 2234.528 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98241,7 +97896,7 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) 86: Performance: 2355.868 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -98308,10 +97963,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2392.464 0.010 +86: Performance: 2201.785 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3043 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (838 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98364,9 +98019,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 162.441 0.148 +86: Performance: 1745.211 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98418,9 +98073,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2128.012 0.011 +86: Performance: 2006.708 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98474,9 +98129,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2392.464 0.010 +86: Performance: 2322.124 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98531,9 +98186,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2356.769 0.010 +86: Performance: 2239.402 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98588,9 +98243,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2351.372 0.010 +86: Performance: 2227.257 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98647,10 +98302,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2315.142 0.010 +86: Performance: 2130.219 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2276 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (844 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98703,9 +98358,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1799.764 0.013 +86: Performance: 1770.794 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98757,9 +98412,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2117.770 0.011 +86: Performance: 1903.180 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98813,9 +98468,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.5 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2380.446 0.010 +86: Performance: 2362.191 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98870,9 +98525,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2328.267 0.010 +86: Performance: 2264.092 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98927,9 +98582,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2168.460 0.011 +86: Performance: 2228.063 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98984,12 +98639,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2310.800 0.010 +86: Performance: 2204.937 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2206 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (842 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99044,7 +98699,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1761.680 0.014 +86: Performance: 1699.474 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99096,9 +98751,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 2070.788 0.012 +86: Performance: 1851.696 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99160,9 +98815,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2370.371 0.010 +86: Performance: 2249.213 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99225,9 +98880,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2292.740 0.010 +86: Performance: 2169.223 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99290,9 +98945,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2208.890 0.011 +86: Performance: 2204.148 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99355,12 +99010,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2261.598 0.011 +86: Performance: 2215.244 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2431 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (844 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99413,9 +99068,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1681.844 0.014 +86: Performance: 1641.075 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99467,9 +99122,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1944.018 0.012 +86: Performance: 1923.382 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99525,7 +99180,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2226.452 0.011 +86: Performance: 2092.593 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99580,9 +99235,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2149.544 0.011 +86: Performance: 2066.620 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99637,9 +99292,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2148.794 0.011 +86: Performance: 2089.045 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99694,12 +99349,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2123.610 0.011 +86: Performance: 2052.847 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3075 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (840 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99752,9 +99407,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1672.257 0.014 +86: Performance: 1708.903 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99806,9 +99461,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1877.085 0.013 +86: Performance: 1847.254 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99862,9 +99517,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2225.648 0.011 +86: Performance: 2177.658 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99919,9 +99574,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2169.987 0.011 +86: Performance: 2014.583 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99976,9 +99631,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2154.807 0.011 +86: Performance: 2027.178 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100033,12 +99688,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2104.747 0.011 +86: Performance: 2017.221 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2468 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (840 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100095,9 +99750,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1449.893 0.017 +86: Performance: 1381.919 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100153,9 +99808,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1544.008 0.016 +86: Performance: 1544.396 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100221,9 +99876,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1797.664 0.013 +86: Performance: 1750.666 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100290,9 +99945,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1659.643 0.014 +86: Performance: 1682.303 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100359,9 +100014,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1673.620 0.014 +86: Performance: 1678.636 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100428,12 +100083,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1600.570 0.015 +86: Performance: 1623.773 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2740 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (841 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100490,9 +100145,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1323.436 0.018 +86: Performance: 1279.459 0.019 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100548,9 +100203,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1518.510 0.016 +86: Performance: 1447.508 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100608,9 +100263,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1639.328 0.015 +86: Performance: 1613.988 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100669,9 +100324,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 158.926 0.151 +86: Performance: 1415.578 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100730,9 +100385,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1554.136 0.015 +86: Performance: 1511.431 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100793,10 +100448,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1642.825 0.015 +86: Performance: 1540.534 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2156 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (848 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100849,9 +100504,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 277.092 0.087 +86: Performance: 1380.061 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100903,9 +100558,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 94.4 86: (ns/day) (hour/ns) -86: Performance: 1547.499 0.016 +86: Performance: 1505.154 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100967,9 +100622,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1725.657 0.014 +86: Performance: 1703.704 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101032,9 +100687,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1656.964 0.014 +86: Performance: 1594.769 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101097,9 +100752,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1692.936 0.014 +86: Performance: 1547.888 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101162,12 +100817,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1655.629 0.014 +86: Performance: 1621.209 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1776 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (842 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101220,9 +100875,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1361.457 0.018 +86: Performance: 1334.907 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101274,9 +100929,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1458.474 0.016 +86: Performance: 1442.424 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101332,7 +100987,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1526.789 0.016 +86: Performance: 1493.115 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101387,9 +101042,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1572.382 0.015 +86: Performance: 1534.012 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101444,9 +101099,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1479.845 0.016 +86: Performance: 1483.051 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101501,18 +101156,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1558.460 0.015 +86: Performance: 1451.943 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1706 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (33511 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (841 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11002 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (33535 ms total) +86: [==========] 13 tests from 1 test suite ran. (11016 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 33.56 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 11.04 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101582,19 +101237,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 7.2%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.3%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.9 +87: Time: 0.003 0.001 194.2 87: (ns/day) (hour/ns) -87: Performance: 1413.791 0.017 +87: Performance: 1042.225 0.023 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101654,19 +101313,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 11.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.9%. 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1629.140 0.015 +87: Performance: 1207.249 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101736,23 +101399,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 15.2%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 19 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.688 0.868 194.5 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1.692 14.180 +87: Performance: 1289.502 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101823,23 +101491,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 17.0%. 87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Part of the total run time spent waiting due to load imbalance: 5.9%. 87: +87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 13 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 1829.970 0.013 +87: Performance: 1284.929 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101910,23 +101583,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 18.8%. 87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Part of the total run time spent waiting due to load imbalance: 6.8%. 87: +87: NOTE: 6.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 12 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1871.383 0.013 +87: Performance: 1341.155 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101997,26 +101675,31 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 17.6%. 87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Part of the total run time spent waiting due to load imbalance: 6.3%. 87: +87: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.1 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1939.734 0.012 +87: Performance: 1304.658 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3792 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (925 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -102077,19 +101760,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 7.7%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.7%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.008 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 1415.252 0.017 +87: Performance: 360.300 0.067 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102149,19 +101832,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 10.9%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1688.991 0.014 +87: Performance: 1178.497 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102223,23 +101910,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.0%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 15 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.328 0.680 195.3 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 2.160 11.110 +87: Performance: 1236.074 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102302,19 +101994,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.1%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.4%. 87: +87: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.5 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1719.395 0.014 +87: Performance: 1143.604 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102377,23 +102078,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.3%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.4%. 87: +87: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 14 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 39 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.670 0.856 195.1 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1.716 13.986 +87: Performance: 1180.643 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102456,26 +102162,31 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.8%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.4 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1662.778 0.014 +87: Performance: 1244.690 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4375 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (892 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102536,19 +102247,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 8.6%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.1%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.2 +87: Time: 0.003 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1390.026 0.017 +87: Performance: 1066.769 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102608,23 +102323,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 10.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.8%. 87: 87: -87: NOTE: 17 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.909 0.455 200.0 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 3.230 7.430 +87: Performance: 1160.734 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102686,23 +102401,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.3%. 87: +87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1817.016 0.013 +87: Performance: 1236.943 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102765,19 +102485,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.9%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Part of the total run time spent waiting due to load imbalance: 5.3%. 87: +87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 7 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 1732.694 0.014 +87: Performance: 1200.427 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102840,19 +102569,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.7%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1699.709 0.014 +87: Performance: 1226.477 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102915,22 +102653,31 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.9 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1712.703 0.014 +87: Performance: 1202.184 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2516 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (890 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -102985,17 +102732,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 17 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.090 0.545 200.0 +87: Time: 0.002 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 2.696 8.903 +87: Performance: 1160.734 0.021 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103049,13 +102792,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1731.477 0.014 +87: Performance: 1282.255 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103119,10 +102862,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.4 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1939.428 0.012 +87: Performance: 1406.689 0.017 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103187,10 +102933,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.3 +87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1792.955 0.013 +87: Performance: 1333.606 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103255,10 +103004,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.7 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1837.338 0.013 +87: Performance: 1357.856 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103323,13 +103075,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.3 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1819.162 0.013 +87: Performance: 1396.169 0.017 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2773 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (873 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103384,10 +103139,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.5 +87: Time: 0.003 0.001 193.4 87: (ns/day) (hour/ns) -87: Performance: 1398.546 0.017 +87: Performance: 1109.917 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103441,13 +103199,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.9 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1672.030 0.014 +87: Performance: 1274.825 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103503,13 +103261,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.5 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1906.714 0.013 +87: Performance: 1356.063 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103566,10 +103324,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 9 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.2 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1783.353 0.013 +87: Performance: 1247.968 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103626,10 +103387,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.9 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1774.109 0.014 +87: Performance: 1247.463 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103686,13 +103450,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.0 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1776.411 0.014 +87: Performance: 1281.321 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2072 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (873 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103747,10 +103514,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.003 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1468.031 0.016 +87: Performance: 1099.223 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103804,10 +103574,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1703.704 0.014 +87: Performance: 1230.028 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103863,13 +103636,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.375 1.214 195.6 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1.210 19.839 +87: Performance: 1333.029 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103926,13 +103699,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.2 +87: Time: 0.002 0.001 191.6 87: (ns/day) (hour/ns) -87: Performance: 1816.213 0.013 +87: Performance: 1289.097 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103989,13 +103762,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.688 0.860 196.3 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1.708 14.049 +87: Performance: 1290.312 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104052,13 +103825,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.9 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1763.192 0.014 +87: Performance: 1321.307 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5104 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (878 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -104113,10 +103889,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.003 0.001 194.7 87: (ns/day) (hour/ns) -87: Performance: 1398.704 0.017 +87: Performance: 1069.269 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104170,13 +103949,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 193.8 87: (ns/day) (hour/ns) -87: Performance: 1659.196 0.014 +87: Performance: 1179.738 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104241,9 +104020,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1826.985 0.013 +87: Performance: 1314.540 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104309,9 +104088,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.002 0.001 193.5 87: (ns/day) (hour/ns) -87: Performance: 1755.155 0.014 +87: Performance: 1225.501 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104377,9 +104156,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 193.5 87: (ns/day) (hour/ns) -87: Performance: 1713.180 0.014 +87: Performance: 1303.691 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104445,12 +104224,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 193.5 87: (ns/day) (hour/ns) -87: Performance: 1633.243 0.015 +87: Performance: 1222.825 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1717 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (876 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104505,10 +104284,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.9 +87: Time: 0.003 0.001 193.9 87: (ns/day) (hour/ns) -87: Performance: 1380.216 0.017 +87: Performance: 1041.432 0.023 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104562,10 +104344,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 193.0 87: (ns/day) (hour/ns) -87: Performance: 1622.276 0.015 +87: Performance: 1319.185 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104621,10 +104406,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1821.852 0.013 +87: Performance: 1208.908 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104681,10 +104469,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1729.047 0.014 +87: Performance: 1210.214 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104741,10 +104532,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1748.182 0.014 +87: Performance: 1182.569 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104801,13 +104595,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 193.0 87: (ns/day) (hour/ns) -87: Performance: 1634.760 0.015 +87: Performance: 1178.948 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2056 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (879 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104862,17 +104659,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 20 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.976 0.488 200.0 +87: Time: 0.003 0.001 194.3 87: (ns/day) (hour/ns) -87: Performance: 3.011 7.971 +87: Performance: 1021.573 0.023 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104926,10 +104719,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.2 +87: Time: 0.002 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1619.930 0.015 +87: Performance: 1160.843 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104985,10 +104781,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 1785.421 0.013 +87: Performance: 1188.157 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105045,10 +104844,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1708.429 0.014 +87: Performance: 1174.005 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105105,10 +104907,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1662.330 0.014 +87: Performance: 1197.162 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105165,13 +104970,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1542.076 0.016 +87: Performance: 1165.234 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4112 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (879 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105232,19 +105040,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 2%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 6.9%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.6%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.101 0.051 199.8 +87: Time: 0.004 0.002 193.4 87: (ns/day) (hour/ns) -87: Performance: 28.914 0.830 +87: Performance: 766.052 0.031 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105304,19 +105112,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 7.5%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.0%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.003 0.002 192.9 87: (ns/day) (hour/ns) -87: Performance: 1124.812 0.021 +87: Performance: 816.838 0.029 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105386,16 +105194,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.4%. 87: +87: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. +87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.003 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 1224.405 0.020 +87: Performance: 897.522 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105466,16 +105282,21 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 17.4%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Part of the total run time spent waiting due to load imbalance: 7.9%. 87: +87: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.003 0.002 192.0 87: (ns/day) (hour/ns) -87: Performance: 1189.763 0.020 +87: Performance: 884.952 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105546,16 +105367,21 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.003 0.002 192.2 87: (ns/day) (hour/ns) -87: Performance: 1262.934 0.019 +87: Performance: 888.975 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105626,19 +105452,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 14.0%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.1%. 87: +87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.003 0.002 192.0 87: (ns/day) (hour/ns) -87: Performance: 1267.221 0.019 +87: Performance: 900.211 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2686 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (875 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105699,19 +105530,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 6.6%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.5%. 87: 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.4 +87: Time: 0.004 0.002 193.1 87: (ns/day) (hour/ns) -87: Performance: 1014.340 0.024 +87: Performance: 736.209 0.033 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105771,19 +105602,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 8.4%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.4%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 190.2 +87: Time: 0.003 0.002 191.4 87: (ns/day) (hour/ns) -87: Performance: 1110.617 0.022 +87: Performance: 810.444 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105845,19 +105676,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.8%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.003 0.002 191.5 87: (ns/day) (hour/ns) -87: Performance: 1219.316 0.020 +87: Performance: 818.792 0.029 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105920,19 +105751,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.3%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.5%. 87: 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.004 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 1150.008 0.021 +87: Performance: 774.236 0.031 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105995,19 +105826,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 11.8%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.004 0.002 192.6 87: (ns/day) (hour/ns) -87: Performance: 1151.190 0.021 +87: Performance: 785.590 0.031 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106070,22 +105906,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.7%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.8%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.102 1.551 200.0 +87: Time: 0.004 0.002 193.5 87: (ns/day) (hour/ns) -87: Performance: 0.947 25.340 +87: Performance: 804.308 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4326 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (883 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106140,13 +105976,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 189.1 +87: Time: 0.004 0.002 192.3 87: (ns/day) (hour/ns) -87: Performance: 970.860 0.025 +87: Performance: 744.618 0.032 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106200,13 +106036,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.8 +87: Time: 0.003 0.002 191.2 87: (ns/day) (hour/ns) -87: Performance: 1108.419 0.022 +87: Performance: 808.106 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106270,10 +106106,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.6 +87: Time: 0.003 0.002 190.3 87: (ns/day) (hour/ns) -87: Performance: 1184.502 0.020 +87: Performance: 899.357 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106338,10 +106177,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.486 0.243 199.9 +87: Time: 0.003 0.002 190.9 87: (ns/day) (hour/ns) -87: Performance: 6.040 3.974 +87: Performance: 842.590 0.028 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106406,10 +106248,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.9 +87: Time: 0.003 0.002 190.9 87: (ns/day) (hour/ns) -87: Performance: 1201.715 0.020 +87: Performance: 879.143 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106474,13 +106319,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.3 +87: Time: 0.003 0.002 190.4 87: (ns/day) (hour/ns) -87: Performance: 1199.493 0.020 +87: Performance: 863.554 0.028 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2572 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (877 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106535,10 +106383,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.9 +87: Time: 0.004 0.002 191.0 87: (ns/day) (hour/ns) -87: Performance: 985.853 0.024 +87: Performance: 721.846 0.033 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106592,13 +106443,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.5 +87: Time: 0.003 0.002 191.1 87: (ns/day) (hour/ns) -87: Performance: 1094.050 0.022 +87: Performance: 804.255 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106654,13 +106505,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.4 +87: Time: 0.003 0.002 191.3 87: (ns/day) (hour/ns) -87: Performance: 1167.221 0.021 +87: Performance: 809.539 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106717,10 +106568,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.003 0.002 190.9 87: (ns/day) (hour/ns) -87: Performance: 1154.642 0.021 +87: Performance: 820.811 0.029 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106777,10 +106631,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.0 +87: Time: 0.003 0.002 190.5 87: (ns/day) (hour/ns) -87: Performance: 1159.641 0.021 +87: Performance: 819.337 0.029 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106837,19 +106694,22 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.3 +87: Time: 0.003 0.002 190.8 87: (ns/day) (hour/ns) -87: Performance: 1086.046 0.022 +87: Performance: 812.422 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1772 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (39884 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (878 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11482 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (39897 ms total) +87: [==========] 13 tests from 1 test suite ran. (11497 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 39.93 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 11.52 sec test 88 Start 88: MdrunFEPTests @@ -106916,9 +106776,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.232 0.116 199.9 +88: Time: 0.013 0.006 198.3 88: (ns/day) (hour/ns) -88: Performance: 12.682 1.892 +88: Performance: 232.431 0.103 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -106937,14 +106797,11 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 10 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.130 0.065 199.7 +88: Time: 0.006 0.003 193.7 88: (ns/day) (hour/ns) -88: Performance: 11.965 2.006 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (232 ms) +88: Performance: 237.839 0.101 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (56 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -107001,15 +106858,12 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 15 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.044 0.022 199.6 +88: Time: 0.003 0.002 195.0 88: (ns/day) (hour/ns) -88: Performance: 7.754 3.095 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (41 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (274 ms total) +88: Performance: 110.081 0.218 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (18 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (74 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -107056,7 +106910,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1029150373 +88: Setting the LD random seed to -922 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107097,12 +106951,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.895 0.448 200.0 +88: Time: 0.849 0.425 200.0 88: (ns/day) (hour/ns) -88: Performance: 4.052 5.923 +88: Performance: 4.274 5.615 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (11316 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (12186 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107147,7 +107001,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -17958993 +88: Setting the LD random seed to -11296897 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107188,11 +107042,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.848 0.424 200.0 +88: Time: 0.839 0.420 200.0 88: (ns/day) (hour/ns) -88: Performance: 4.277 5.611 +88: Performance: 4.322 5.552 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (517 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (512 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107245,7 +107099,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1166215681 +88: Setting the LD random seed to -57681451 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107286,11 +107140,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.716 0.358 200.0 +88: Time: 0.053 0.027 199.6 88: (ns/day) (hour/ns) -88: Performance: 5.069 4.735 +88: Performance: 68.295 0.351 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (516 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (120 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107329,7 +107183,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 397929911 +88: Setting the LD random seed to -1342185637 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107415,11 +107269,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.677 0.338 200.0 +88: Time: 1.035 0.517 200.0 88: (ns/day) (hour/ns) -88: Performance: 5.360 4.477 +88: Performance: 3.506 6.845 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (14906 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (13586 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107458,7 +107312,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -1276116994 +88: Setting the LD random seed to -336069131 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107548,11 +107402,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.677 0.339 200.0 +88: Time: 1.019 0.510 200.0 88: (ns/day) (hour/ns) -88: Performance: 5.359 4.478 +88: Performance: 3.561 6.740 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (372 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (564 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107602,7 +107456,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -223101131 +88: Setting the LD random seed to -1377436801 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107643,11 +107497,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 4.280 2.140 200.0 +88: Time: 5.570 2.785 200.0 88: (ns/day) (hour/ns) -88: Performance: 4.078 5.886 +88: Performance: 3.134 7.659 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2225 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2946 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107747,7 +107601,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 533592055 +88: Setting the LD random seed to 2080351455 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107786,11 +107640,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.449 0.224 200.0 +88: Time: 1.073 0.536 200.0 88: (ns/day) (hour/ns) -88: Performance: 8.086 2.968 +88: Performance: 3.382 7.096 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (319 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (631 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107896,7 +107750,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -17419 +88: Setting the LD random seed to -77611025 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107935,11 +107789,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.106 0.553 200.0 +88: Time: 1.068 0.534 200.0 88: (ns/day) (hour/ns) -88: Performance: 3.281 7.314 +88: Performance: 3.398 7.063 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (650 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (630 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -107979,7 +107833,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1493173281 +88: Setting the LD random seed to 1342160863 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108018,11 +107872,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.465 0.232 199.9 +88: Time: 0.479 0.240 199.9 88: (ns/day) (hour/ns) -88: Performance: 7.810 3.073 +88: Performance: 7.572 3.170 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (323 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (370 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -108060,11 +107914,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.573 0.287 199.9 +88: Time: 0.529 0.265 199.9 88: (ns/day) (hour/ns) -88: Performance: 6.330 3.791 +88: Performance: 6.860 3.499 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1116745731 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -20866 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108099,7 +107953,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.90 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (373 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (354 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -108147,7 +108001,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -706871369 +88: Setting the LD random seed to -613434657 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108188,9 +108042,9 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.858 0.429 200.0 88: (ns/day) (hour/ns) -88: Performance: 4.228 5.676 +88: Performance: 4.227 5.677 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (512 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (511 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108238,7 +108092,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -977281289 +88: Setting the LD random seed to -563549321 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108277,17 +108131,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.579 0.290 200.0 +88: Time: 0.870 0.435 200.0 88: (ns/day) (hour/ns) -88: Performance: 6.267 3.830 +88: Performance: 4.169 5.757 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (366 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (32401 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (528 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (32943 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (32690 ms total) +88: [==========] 14 tests from 2 test suites ran. (33041 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 32.71 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 33.07 sec test 89 Start 89: MdrunPullTests @@ -108349,11 +108203,11 @@ 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.186 0.093 199.9 +89: Time: 0.185 0.092 199.9 89: (ns/day) (hour/ns) -89: Performance: 19.517 1.230 +89: Performance: 19.620 1.223 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (314 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (369 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108402,12 +108256,15 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 10 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.159 0.080 199.8 +89: Time: 0.184 0.092 199.9 89: (ns/day) (hour/ns) -89: Performance: 22.752 1.055 +89: Performance: 19.675 1.220 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (238 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (248 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108459,15 +108316,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 13 % of the run time was spent in pair search, +89: NOTE: 10 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.230 0.115 199.9 +89: Time: 0.185 0.093 199.9 89: (ns/day) (hour/ns) -89: Performance: 15.784 1.520 +89: Performance: 19.607 1.224 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (271 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (252 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108522,17 +108379,17 @@ 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.184 0.092 199.9 +89: Time: 0.186 0.093 199.8 89: (ns/day) (hour/ns) -89: Performance: 19.686 1.219 +89: Performance: 19.537 1.228 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (341 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1166 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (250 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1120 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1174 ms total) +89: [==========] 4 tests from 1 test suite ran. (1136 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.20 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.17 sec test 90 Start 90: MdrunRotationTests @@ -108575,7 +108432,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1112983065 +90: Setting the LD random seed to -1242611713 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108593,14 +108450,17 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 19 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.048 0.024 199.5 +90: Time: 0.183 0.092 199.9 90: (ns/day) (hour/ns) -90: Performance: 187.734 0.128 +90: Performance: 49.080 0.489 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (83 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (113 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108633,7 +108493,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -11012113 +90: Setting the LD random seed to -77710979 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108651,17 +108511,17 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 25 % of the run time was spent in pair search, +90: NOTE: 19 % of the run time was spent in pair search, 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.864 0.432 200.0 +90: Time: 0.180 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 10.397 2.308 +90: Performance: 49.939 0.481 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (499 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (98 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108694,7 +108554,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -14856377 +90: Setting the LD random seed to -1001741 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108712,14 +108572,17 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 19 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.045 0.023 199.5 +90: Time: 0.180 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 197.962 0.121 +90: Performance: 50.028 0.480 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (75 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (97 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108752,7 +108615,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -366625 +90: Setting the LD random seed to -63702603 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108770,17 +108633,17 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 18 % of the run time was spent in pair search, +90: NOTE: 19 % of the run time was spent in pair search, 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.192 0.096 199.9 +90: Time: 0.180 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 46.815 0.513 +90: Performance: 49.963 0.480 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (121 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (99 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108813,7 +108676,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 669871998 +90: Setting the LD random seed to -671160329 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108837,7 +108700,7 @@ 90: Core t (s) Wall t (s) (%) 90: Time: 0.180 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 49.833 0.482 +90: Performance: 49.839 0.482 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108874,7 +108737,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2147432440 +90: Setting the LD random seed to -655370241 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108896,9 +108759,9 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.182 0.091 199.9 +90: Time: 0.180 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 49.370 0.486 +90: Performance: 49.919 0.481 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108935,7 +108798,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 870375414 +90: Setting the LD random seed to -1174620289 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108957,13 +108820,13 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.182 0.091 199.9 +90: Time: 0.180 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 49.211 0.488 +90: Performance: 49.998 0.480 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (101 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (98 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108996,7 +108859,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -436618281 +90: Setting the LD random seed to -664075 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109018,13 +108881,13 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.181 0.091 199.9 +90: Time: 0.179 0.090 199.9 90: (ns/day) (hour/ns) -90: Performance: 49.502 0.485 +90: Performance: 50.076 0.479 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (102 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (98 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109057,7 +108920,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -219775495 +90: Setting the LD random seed to -1078726701 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109079,13 +108942,13 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.186 0.093 199.9 +90: Time: 0.182 0.091 199.9 90: (ns/day) (hour/ns) -90: Performance: 48.271 0.497 +90: Performance: 49.379 0.486 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (102 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (99 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109118,7 +108981,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -24842247 +90: Setting the LD random seed to -1359022352 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109140,13 +109003,13 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.185 0.093 199.9 +90: Time: 0.182 0.091 199.8 90: (ns/day) (hour/ns) -90: Performance: 48.510 0.495 +90: Performance: 49.363 0.486 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (102 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (100 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109179,7 +109042,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1954505855 +90: Setting the LD random seed to -273285219 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109201,13 +109064,13 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.184 0.092 199.9 +90: Time: 0.181 0.091 199.9 90: (ns/day) (hour/ns) -90: Performance: 48.707 0.493 +90: Performance: 49.499 0.485 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (102 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (99 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109240,7 +109103,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -415313946 +90: Setting the LD random seed to -2163733 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109262,19 +109125,19 @@ 90: you might want to increase nstlist (this has no effect on accuracy) 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.183 0.091 199.9 +90: Time: 0.182 0.091 199.9 90: (ns/day) (hour/ns) -90: Performance: 49.165 0.488 +90: Performance: 49.343 0.486 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (101 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (1592 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (100 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (1203 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (1607 ms total) +90: [==========] 12 tests from 1 test suite ran. (1223 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 1.64 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 1.24 sec test 91 Start 91: MdrunSimulatorComparison @@ -109357,24 +109220,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.8%. -92: The balanceable part of the MD step is 40%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.3%. +92: Average load imbalance: 1.3%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.5%. 92: 92: 92: NOTE: 38 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 194.4 +92: Time: 0.003 0.002 194.2 92: (ns/day) (hour/ns) -92: Performance: 452.294 0.053 +92: Performance: 453.489 0.053 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (43 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (210 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109429,27 +109292,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.9%. -92: The balanceable part of the MD step is 27%, load imbalance is computed from this. +92: Average load imbalance: 0.5%. +92: The balanceable part of the MD step is 37%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.2%. 92: 92: -92: NOTE: 12 % of the run time was spent in domain decomposition, -92: 4 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: -92: NOTE: 27 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.4 +92: Time: 0.002 0.001 188.5 92: (ns/day) (hour/ns) -92: Performance: 748.220 0.032 +92: Performance: 841.458 0.029 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (37 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (23 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109505,23 +109364,33 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.7%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 21.4%. +92: The balanceable part of the MD step is 30%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 6.5%. +92: +92: NOTE: 6.5 % of the available CPU time was lost due to load imbalance +92: in the domain decomposition. +92: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +92: You can also consider manually changing the decomposition (option -dd); +92: e.g. by using fewer domains along the box dimension in which there is +92: considerable inhomogeneity in the simulated system. 92: +92: NOTE: 28 % of the run time was spent in domain decomposition, +92: 0 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 9 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.1 +92: Time: 1.040 0.536 194.0 92: (ns/day) (hour/ns) -92: Performance: 937.884 0.026 +92: Performance: 1.451 16.539 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (34 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (1532 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109583,18 +109452,22 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 15 % of the run time was spent in domain decomposition, +92: 0 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 11 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.004 0.002 194.5 +92: Time: 0.848 0.440 192.7 92: (ns/day) (hour/ns) -92: Performance: 379.663 0.063 +92: Performance: 1.767 13.579 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (113 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (1251 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109656,18 +109529,22 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 16 % of the run time was spent in domain decomposition, +92: 0 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 8 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 187.3 +92: Time: 0.813 0.407 200.0 92: (ns/day) (hour/ns) -92: Performance: 986.239 0.024 +92: Performance: 1.913 12.548 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (346 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (863 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109729,18 +109606,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.7 +92: Time: 0.002 0.001 187.7 92: (ns/day) (hour/ns) -92: Performance: 978.692 0.025 +92: Performance: 931.189 0.026 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (317 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (39 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109807,18 +109684,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.7 +92: Time: 0.002 0.001 189.0 92: (ns/day) (hour/ns) -92: Performance: 1018.579 0.024 +92: Performance: 958.839 0.025 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (241 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (31 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109885,18 +109762,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 187.9 +92: Time: 0.002 0.001 188.1 92: (ns/day) (hour/ns) -92: Performance: 1000.304 0.024 +92: Performance: 969.528 0.025 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (426 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (47 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109967,14 +109844,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 187.9 +92: Time: 0.001 0.001 187.7 92: (ns/day) (hour/ns) -92: Performance: 1008.345 0.024 +92: Performance: 994.205 0.024 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (46 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (44 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -110030,23 +109907,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.2%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.1%. +92: Average load imbalance: 1.3%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.5%. 92: 92: 92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.3 +92: Time: 0.002 0.001 189.5 92: (ns/day) (hour/ns) -92: Performance: 944.265 0.025 +92: Performance: 961.808 0.025 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (177 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -110101,23 +109978,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.1%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.1%. +92: Average load imbalance: 1.5%. +92: The balanceable part of the MD step is 41%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.6 +92: Time: 0.002 0.001 189.1 92: (ns/day) (hour/ns) -92: Performance: 827.475 0.029 +92: Performance: 922.107 0.026 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (25 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (36 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110185,14 +110062,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.1 +92: Time: 0.002 0.001 188.5 92: (ns/day) (hour/ns) -92: Performance: 1030.975 0.023 +92: Performance: 965.224 0.025 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (68 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (40 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110254,18 +110131,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.2 +92: Time: 0.002 0.001 188.0 92: (ns/day) (hour/ns) -92: Performance: 976.933 0.025 +92: Performance: 927.087 0.026 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (49 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (28 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110333,14 +110210,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.3 +92: Time: 0.002 0.001 189.9 92: (ns/day) (hour/ns) -92: Performance: 958.276 0.025 +92: Performance: 863.285 0.028 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (49 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110402,18 +110279,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.0 +92: Time: 0.002 0.001 189.6 92: (ns/day) (hour/ns) -92: Performance: 948.797 0.025 +92: Performance: 839.833 0.029 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (43 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (42 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110477,18 +110354,22 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 39 % of the run time was spent in domain decomposition, +92: 0 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 9 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.6 +92: Time: 0.349 0.175 200.0 92: (ns/day) (hour/ns) -92: Performance: 1079.428 0.022 +92: Performance: 4.449 5.394 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (890 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110550,18 +110431,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.7 +92: Time: 0.002 0.001 189.2 92: (ns/day) (hour/ns) -92: Performance: 1055.840 0.023 +92: Performance: 972.273 0.025 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (43 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (23 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110623,18 +110504,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.4 +92: Time: 0.002 0.001 189.6 92: (ns/day) (hour/ns) -92: Performance: 1072.506 0.022 +92: Performance: 929.067 0.026 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (50 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110706,22 +110587,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 15 % of the run time was spent in domain decomposition, -92: 0 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: -92: NOTE: 14 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.876 0.466 188.0 +92: Time: 0.002 0.001 189.3 92: (ns/day) (hour/ns) -92: Performance: 1.669 14.380 +92: Performance: 978.986 0.025 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (1121 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (40 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110781,18 +110658,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.0 +92: Time: 0.001 0.001 189.1 92: (ns/day) (hour/ns) -92: Performance: 1020.013 0.024 +92: Performance: 1021.130 0.024 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (124 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110856,14 +110733,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.9 +92: Time: 0.001 0.001 188.8 92: (ns/day) (hour/ns) -92: Performance: 999.997 0.024 +92: Performance: 1026.271 0.023 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (87 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110876,25 +110753,25 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (3179 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (5637 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (3187 ms total) +92: [==========] 37 tests from 2 test suites ran. (5645 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 3.20 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 5.66 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 1613.01 sec*proc (90 tests) -IntegrationTest = 1317.75 sec*proc (29 tests) -MpiTest = 1240.64 sec*proc (21 tests) -QuickGpuTest = 151.06 sec*proc (23 tests) -SlowGpuTest = 1410.65 sec*proc (14 tests) -SlowTest = 278.39 sec*proc (14 tests) -UnitTest = 16.87 sec*proc (47 tests) +GTest = 806.39 sec*proc (90 tests) +IntegrationTest = 754.55 sec*proc (29 tests) +MpiTest = 596.57 sec*proc (21 tests) +QuickGpuTest = 85.13 sec*proc (23 tests) +SlowGpuTest = 706.39 sec*proc (14 tests) +SlowTest = 48.26 sec*proc (14 tests) +UnitTest = 3.59 sec*proc (47 tests) -Total Test time (real) = 651.64 sec +Total Test time (real) = 313.23 sec /usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 @@ -110905,110 +110782,110 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -[ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 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src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +[ 0%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +[ 0%] Built target scanner +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 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+/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 0%] Built target internal_rpc_xdr -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -[ 0%] Built target release-version-info +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 2%] Built target thread_mpi +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +[ 2%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 3%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 3%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 3%] Built target linearalgebra +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 1%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 1%] Built target lmfit_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 3%] Built target thread_mpi -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 3%] Built target linearalgebra -[ 3%] Built target options -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 3%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 3%] Built target energyanalysis @@ -111020,9 +110897,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 7%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -111047,22 +110924,22 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 59%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -[ 61%] Built target gmxapi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 61%] Built target gmxapi [ 62%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -111072,10 +110949,10 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -111140,94 +111017,82 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests 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Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd 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"--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include 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"--color=" /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target testutils-mpi-test -/usr/bin/make -f 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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" -cd 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/build/reproducible-path/gromacs-2025.1/src/testutils/tests/xvgtest_tests.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energycomparison.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -111235,18 +111100,15 @@ /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target nblib_test_infrastructure +[ 63%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target mdrun_test_infrastructure +[ 63%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -111269,33 +111134,26 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target testutils-test -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target plumed_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -111303,12 +111161,7 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target plumed_applied_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target nonbonded-fep-test +[ 63%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -111330,20 +111184,12 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestdata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target applied_forces-test +[ 63%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" @@ -111351,10 +111197,12 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask64.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target plumed_md-test +[ 63%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" @@ -111362,10 +111210,15 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/pairlist.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target density_fitting_applied_forces-test +[ 63%] Built target applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -111373,15 +111226,11 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 63%] Built target nbnxm-gpu-test @@ -111392,10 +111241,16 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 64%] Built target awh-test +[ 63%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -111403,9 +111258,11 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 64%] Built target colvars_applied_forces-test +[ 63%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -111413,13 +111270,18 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmebsplinetest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 64%] Built target onlinehelp-test-shared +[ 63%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -111427,16 +111289,14 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/defaultinitializationallocator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 64%] Built target nnpot_applied_forces-test +[ 63%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -111444,15 +111304,19 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestdata.cpp +/build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, gmx::LJCombinationRule)': +/build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp:94:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 94 | const LJCombinationRule ljCombinationRule) + | ^ +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_availability.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp -[ 66%] Built target domdec-test +[ 63%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -111460,35 +111324,31 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target domdec-mpi-test +[ 64%] Built target domdec-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/arrayrefwithpadding.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target fft-test +[ 66%] Built target nbnxm-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -111496,11 +111356,14 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp -cd 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target fft-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/accessor_policy.cpp -cd 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extents.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target listed_forces-test +[ 66%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -111519,40 +111393,34 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp +[ 67%] Built target awh-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/logger.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, gmx::LJCombinationRule)': -/build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp:94:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 94 | const LJCombinationRule ljCombinationRule) - | ^ -[ 66%] Built target hardware-test +[ 67%] Built target listed_forces-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -111560,39 +111428,31 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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"CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 67%] Built target nbnxm-test +[ 67%] Built target hardware-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestdata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 68%] Built target ewald-test +[ 67%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -111600,14 +111460,19 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/exponentialdistribution.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/typecasts.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 68%] Built target mdspan-test +[ 68%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" @@ -111615,82 +111480,81 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 68%] Built target onlinehelp-test +[ 68%] Built target mdspan-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build -[ 70%] Built target gpu_utils-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests/splinetable.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/dofit.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbc.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build +[ 71%] Built target ewald-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF 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../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 70%] Built target taskassignment-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/seed.cpp -[ 70%] Built target timing-test +[ 71%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -111698,12 +111562,12 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textreader.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 70%] Built target pbcutil-test +[ 71%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -111711,21 +111575,12 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -111733,47 +111588,47 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/mp11.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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target pull-test +[ 71%] Built target table-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp -cd 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 71%] Built target mdtypes-test +[ 71%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 72%] Built target utility-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 74%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -111814,13 +111661,14 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 74%] Built target gmxana-test +[ 74%] Built target random-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -111828,23 +111676,21 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -111852,66 +111698,48 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/datatest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external 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-cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/topsort.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 75%] Built target pdb2gmx3-test +[ 74%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_floatingpoint.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 76%] Built target correlations-test +[ 75%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 79%] Built target mdlib-test +[ 75%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -111919,10 +111747,9 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/helpwriting.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 80%] Built target simd-test +[ 76%] Built target correlations-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -111930,11 +111757,20 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 81%] Built target topology-test +[ 76%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -111942,35 +111778,33 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 81%] Built target energyanalysis-test +[ 76%] Built target tool-test-with-leaks /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 81%] Built target tool-test-with-leaks +[ 77%] Built target topology-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -111978,12 +111812,17 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp cd 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/densityfittingmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/solvate.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/interactiveMD.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/poscalc.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setatoms.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -cd 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c 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-lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 84%] Built target mdrun-output-test +[ 80%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 80%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend +[ 81%] Built target gmxpreprocess-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target mdrun-modules-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -112084,27 +111930,38 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tpitest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp +cd 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcserializer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target coordinateio-test +[ 85%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 87%] Built target math-test +[ 85%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/settimestep.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 87%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -112138,11 +111995,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 87%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -112150,24 +112002,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 88%] Built target mdrun-test +[ 87%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ 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-c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 88%] Built target mdrun-multisim-test +[ 88%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-mpi-test +[ 88%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -112198,25 +112063,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/timecontrol.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 88%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-multisim-replex-test +[ 88%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 88%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -112225,8 +112090,18 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c 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-DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 88%] Built target mdrun-coordination-coupling-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -112234,10 +112109,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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"CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-non-integrator-test +[ 88%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -112245,9 +112123,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target fileio-test +[ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -112303,12 +112165,9 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target mdrun-simulator-comparison-test +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -112316,10 +112175,13 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target mdrun-vsites-test +[ 90%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -112327,22 +112189,22 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include 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api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target mdrun-coordination-constraints-test +[ 90%] Built target selection-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp -[ 90%] Built target mdrun-coordination-basic-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 92%] Built target fileio-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -112350,22 +112212,48 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests 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api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +[ 92%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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/build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 92%] Built target mdrun-pull-test +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target selection-test +[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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"CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target mdrun-pull-test +[ 93%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -112388,10 +112271,9 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 92%] Built target workflow-details-test +[ 93%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -112399,19 +112281,11 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 92%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +[ 93%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -112419,9 +112293,20 @@ 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 93%] Built target nblib-integrator-test +[ 93%] Built target nblib-util-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -112429,115 +112314,107 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +[ 96%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp [ 96%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp cd 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 96%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp +[ 97%] Built target nblib-setup-test +/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 97%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 98%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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"CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 97%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 98%] Built target nblib-setup-test -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. +[ 98%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 98%] Built target nblib-tests +[ 98%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[100%] Built target nblib-listed-forces-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -112603,7 +112480,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -271081537 +1: Setting the LD random seed to 1152384767 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112627,14 +112504,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 15 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.039 0.020 199.3 +1: Time: 0.002 0.001 191.6 1: (ns/day) (hour/ns) -1: Performance: 25.660 0.935 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (361 ms) +1: Performance: 574.659 0.042 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (291 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112666,7 +112540,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -268783713 +1: Setting the LD random seed to -135336497 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112690,14 +112564,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 16 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.036 0.018 199.4 +1: Time: 0.001 0.001 189.0 1: (ns/day) (hour/ns) -1: Performance: 27.941 0.859 -1: [ OK ] GmxApiTest.RunnerBasicMD (353 ms) +1: Performance: 823.968 0.029 +1: [ OK ] GmxApiTest.RunnerBasicMD (284 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112733,7 +112604,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -277938997 +1: Setting the LD random seed to -19400069 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112758,9 +112629,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.171 0.086 199.9 +1: Time: 0.002 0.001 193.1 1: (ns/day) (hour/ns) -1: Performance: 41.327 0.581 +1: Performance: 3246.029 0.007 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112778,10 +112649,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.171 0.085 199.9 +1: Time: 0.002 0.001 192.5 1: (ns/day) (hour/ns) -1: Performance: 41.496 0.578 -1: [ OK ] GmxApiTest.RunnerReinitialize (492 ms) +1: Performance: 3352.180 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (278 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112813,7 +112684,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1150370158 +1: Setting the LD random seed to -19050535 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112837,13 +112708,10 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 15 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.038 0.019 199.2 +1: Time: 0.001 0.001 188.6 1: (ns/day) (hour/ns) -1: Performance: 26.708 0.899 +1: Performance: 773.258 0.031 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -112881,15 +112749,12 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 17 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.034 0.017 199.4 +1: Time: 0.001 0.001 192.4 1: (ns/day) (hour/ns) -1: Performance: 29.871 0.803 +1: Performance: 852.758 0.028 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (344 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (283 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112923,7 +112788,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1627824171 +1: Setting the LD random seed to 1895682044 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112947,13 +112812,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 34 % of the run time was spent in pair search, +1: NOTE: 15 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.072 0.036 199.6 +1: Time: 0.001 0.001 190.2 1: (ns/day) (hour/ns) -1: Performance: 23.419 1.025 +1: Performance: 1168.354 0.021 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -112970,14 +112835,11 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 31 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 199.4 +1: Time: 0.001 0.001 187.6 1: (ns/day) (hour/ns) -1: Performance: 21.114 1.137 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (366 ms) +1: Performance: 571.489 0.042 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (278 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112996,7 +112858,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1160251425 +1: Setting the LD random seed to -6291461 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -113017,17 +112879,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (282 ms) +1: [ OK ] GmxApiTest.SystemConstruction (272 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2201 ms total) +1: [----------] 9 tests from GmxApiTest (1689 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2217 ms total) +1: [==========] 9 tests from 1 test suite ran. (1705 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.30 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.74 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -113055,7 +112917,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1610511869 +2: Setting the LD random seed to -11022881 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113076,7 +112938,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (263 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (278 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -113095,7 +112957,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -290653002 +2: Setting the LD random seed to 2147440862 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113116,13 +112978,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (254 ms) +2: [ OK ] GmxApiTest.CreateApiWorkflow (240 ms) 2: [----------] 2 tests from GmxApiTest (518 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (526 ms total) +2: [==========] 2 tests from 1 test suite ran. (533 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.55 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.56 sec test 3 Start 3: NbLibListedForcesTests @@ -113147,8 +113009,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (15 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (21 ms) +3: [----------] 8 tests from NBlibTest (23 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113205,8 +113067,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (34 ms) -3: [----------] 1 test from LinearChainDataFixture (34 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -113286,9 +113148,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (51 ms total) +3: [==========] 44 tests from 22 test suites ran. (25 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.07 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.05 sec test 4 Start 4: NbLibSamplesTestArgon @@ -113299,7 +113161,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.03 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -113308,7 +113170,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.06 sec + 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -113361,7 +113223,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.04 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.02 sec test 7 Start 7: NbLibSetupTests @@ -113455,7 +113317,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (1 ms total) +7: [----------] 41 tests from NBlibTest (2 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -113496,7 +113358,7 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 @@ -113543,7 +113405,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (25 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (6 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113625,7 +113487,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (12 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113661,13 +113523,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (11 ms) -8: [----------] 4 tests from TprReaderTest (57 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) +8: [----------] 4 tests from TprReaderTest (31 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (73 ms total) +8: [==========] 4 tests from 1 test suite ran. (42 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.10 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.06 sec test 9 Start 9: NbLibIntegrationTests @@ -113717,12 +113579,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (7 ms total) +9: [----------] 20 tests from NBlibTest (3 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (7 ms total) +9: [==========] 20 tests from 1 test suite ran. (3 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.04 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests @@ -113739,7 +113601,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.03 sec +10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -113769,7 +113631,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -113878,7 +113740,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (2 ms total) +11: [----------] 37 tests from ReferenceDataTest (6 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113917,12 +113779,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (0 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (4 ms total) +11: [==========] 75 tests from 7 test suites ran. (10 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.04 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113933,13 +113795,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (18 ms) -12: [----------] 1 test from MpiSelfTest (18 ms total) +12: [ OK ] MpiSelfTest.Runs (0 ms) +12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (18 ms total) +12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.05 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -114622,12 +114484,12 @@ 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings -13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (4 ms) +13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (4 ms total) +13: [----------] 7 tests from TreeValueTransformTest (0 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -114984,12 +114846,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (8 ms total) +13: [==========] 420 tests from 65 test suites ran. (9 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.06 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.05 sec test 14 Start 14: UtilityMpiUnitTests @@ -115000,15 +114862,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (23 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (19 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (42 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (42 ms total) +14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.07 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -115162,7 +115024,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (11 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115180,7 +115042,7 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (10 ms total) +15: [==========] 78 tests from 2 test suites ran. (12 ms total) 15: [ PASSED ] 78 tests. 15/92 Test #15: GmxlibTests ............................... Passed 0.05 sec test 16 @@ -115348,9 +115210,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -115379,7 +115241,7 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -115606,7 +115468,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 @@ -116466,7 +116328,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -117347,7 +117209,7 @@ 16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (72 ms total) +16: [==========] 1032 tests from 27 test suites ran. (79 ms total) 16: [ PASSED ] 1032 tests. 16/92 Test #16: MdlibUnitTest ............................. Passed 0.19 sec test 17 @@ -117379,17 +117241,17 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (64 ms) +17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (287 ms) -17: [----------] 2 tests from BiasSharingTest (352 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms) +17: [----------] 2 tests from BiasSharingTest (6 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -117408,7 +117270,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -117428,10 +117290,10 @@ 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (15 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -117443,9 +117305,9 @@ 17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (390 ms total) +17: [==========] 27 tests from 10 test suites ran. (41 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.42 sec +17/92 Test #17: AwhTest ................................... Passed 0.06 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117459,7 +117321,7 @@ 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (0 ms total) +18: [----------] 2 tests from DensityFittingTest (1 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -117505,7 +117367,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -117550,7 +117412,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -469848449 +19: Setting the LD random seed to -2491954 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117588,7 +117450,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -272769671 +19: Setting the LD random seed to -1074319873 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117601,7 +117463,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117626,7 +117488,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to 2007939991 +19: Setting the LD random seed to 2080308157 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117664,7 +117526,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -872420353 +19: Setting the LD random seed to -167838413 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117686,7 +117548,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117722,7 +117584,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -57347 +19: Setting the LD random seed to -20187671 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117746,7 +117608,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117770,7 +117632,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -657397977 +19: Setting the LD random seed to -276834562 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117784,8 +117646,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (33 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (28 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117819,9 +117681,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (34 ms total) +19: [==========] 21 tests from 5 test suites ran. (30 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.06 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117868,7 +117730,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -281645057 +20: Setting the LD random seed to -67309601 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117881,10 +117743,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (7 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (7 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117911,7 +117773,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -151546145 +20: Setting the LD random seed to -143131809 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117949,7 +117811,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1082165794 +20: Setting the LD random seed to -137823361 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117962,7 +117824,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -117987,7 +117849,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -272637961 +20: Setting the LD random seed to -272778817 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118000,7 +117862,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -118025,7 +117887,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1902384129 +20: Setting the LD random seed to -37881857 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118039,7 +117901,7 @@ 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (17 ms total) +20: [----------] 4 tests from ColvarsPreProcessorTest (12 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -118068,7 +117930,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1086357549 +20: Setting the LD random seed to 2012080605 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118081,7 +117943,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -118106,7 +117968,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to 2122151859 +20: Setting the LD random seed to 1600091300 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118119,7 +117981,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118144,7 +118006,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -536977561 +20: Setting the LD random seed to 1968667262 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118157,7 +118019,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (41 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (23 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -118182,7 +118044,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1560571009 +20: Setting the LD random seed to -6897751 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118204,13 +118066,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (28 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (81 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (16 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (46 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (107 ms total) +20: [==========] 16 tests from 4 test suites ran. (65 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.12 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.08 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -118360,7 +118222,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -21: Setting the LD random seed to -1075857538 +21: Setting the LD random seed to 1977991145 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118373,7 +118235,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2130640855 +21: Setting the LD random seed to -805308417 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118393,7 +118255,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1063206365 +21: Setting the LD random seed to -403182209 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118413,7 +118275,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -679560706 +21: Setting the LD random seed to -87031878 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118431,7 +118293,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -843055625 +21: Setting the LD random seed to -205926473 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118443,7 +118305,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -76677634 +21: Setting the LD random seed to -268769793 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118468,13 +118330,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (337 ms) -21: [----------] 8 tests from PlumedOptionsTest (338 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (305 ms) +21: [----------] 8 tests from PlumedOptionsTest (306 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (338 ms total) +21: [==========] 8 tests from 1 test suite ran. (306 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.37 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.33 sec test 22 Start 22: PlumedMDTests @@ -118495,12 +118357,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (8 ms total) +22: [==========] 2 tests from 1 test suite ran. (15 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.02 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118554,7 +118416,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to -34668945 +23: Setting the LD random seed to -1610661900 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118567,7 +118429,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -118592,7 +118454,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to 2145284411 +23: Setting the LD random seed to 1576689587 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118605,7 +118467,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -118630,7 +118492,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to 2147481454 +23: Setting the LD random seed to -287326209 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118652,7 +118514,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (9 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118688,7 +118550,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to -134990147 +23: Setting the LD random seed to -402719489 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118713,7 +118575,7 @@ 23: 23: This run will generate roughly 0 Mb of data 23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (26 ms total) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (21 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118721,9 +118583,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (27 ms total) +23: [==========] 12 tests from 4 test suites ran. (22 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.05 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.04 sec test 24 Start 24: AppliedForcesUnitTest @@ -118744,7 +118606,7 @@ 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. -24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.01 sec +24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.02 sec test 25 Start 25: ListedForcesTest @@ -118802,7 +118664,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -118816,7 +118678,7 @@ 25: [ RUN ] Angle/ListedForcesTest.Ifunc/4 25: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -25: [ OK ] Angle/ListedForcesTest.Ifunc/5 (4 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/6 25: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/7 @@ -118871,7 +118733,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (7 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118910,7 +118772,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118937,7 +118799,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -118976,7 +118838,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -119002,7 +118864,7 @@ 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (4 ms) +25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 @@ -119021,7 +118883,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (5 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -119042,12 +118904,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (20 ms total) +25: [==========] 132 tests from 9 test suites ran. (22 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.07 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.05 sec test 26 Start 26: NbnxmTests @@ -119137,29 +118999,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (7 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -119329,25 +119191,25 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (6 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom @@ -119389,15 +119251,15 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -119425,7 +119287,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone @@ -119617,7 +119479,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -119639,7 +119501,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119667,7 +119529,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch @@ -119701,7 +119563,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone @@ -119715,7 +119577,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom @@ -119723,17 +119585,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone @@ -119745,25 +119607,25 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB @@ -119771,11 +119633,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch @@ -119783,21 +119645,21 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom @@ -119805,57 +119667,57 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (10 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (9 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch @@ -119865,7 +119727,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120228,10 +120090,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (454 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (402 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (454 ms total) +26: [==========] 383 tests from 4 test suites ran. (403 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120432,7 +120294,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.50 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.44 sec test 27 Start 27: NbnxmGpuTests @@ -120440,9 +120302,9 @@ 27: Working Directory: /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests 27: Test timeout computed to be: 30 27: [==========] Running 0 tests from 0 test suites. -27: [==========] 0 tests from 0 test suites ran. (4 ms total) +27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec test 28 Start 28: CommandLineUnitTests @@ -120475,7 +120337,7 @@ 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -120591,12 +120453,12 @@ 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (0 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (1 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (8 ms total) +28: [==========] 60 tests from 7 test suites ran. (5 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.04 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec test 29 Start 29: DomDecTests @@ -120632,7 +120494,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. -29/92 Test #29: DomDecTests ............................... Passed 0.03 sec +29/92 Test #29: DomDecTests ............................... Passed 0.02 sec test 30 Start 30: DomDecMpiTests @@ -120643,19 +120505,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (27 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (20 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (27 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (35 ms) -30: [----------] 4 tests from HaloExchangeTest (111 ms total) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +30: [----------] 4 tests from HaloExchangeTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (111 ms total) +30: [==========] 4 tests from 1 test suite ran. (2 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.15 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.03 sec test 31 Start 31: EwaldUnitTests @@ -120681,7 +120543,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (57 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120693,11 +120555,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -120711,11 +120573,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -120729,11 +120591,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -120749,9 +120611,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (9 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -120767,9 +120629,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -120779,7 +120641,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (4 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline @@ -120795,7 +120657,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (8 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread @@ -120827,7 +120689,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (4 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline @@ -120837,9 +120699,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline @@ -120859,7 +120721,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -120873,11 +120735,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -120891,12 +120753,12 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (190 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (96 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -120944,7 +120806,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -121056,7 +120918,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (4 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121155,7 +121017,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (17 ms total) +31: [----------] 64 tests from Pme_SolveTest (8 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121187,7 +121049,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121286,7 +121148,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (7 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -121326,7 +121188,7 @@ 31: Test is being skipped because: 31: CPU PME solve does not implement XYZ grid ordering 31: -31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (4 ms) +31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: @@ -121417,7 +121279,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (9 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121435,7 +121297,7 @@ 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (4 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 31: Test is being skipped because: @@ -121676,7 +121538,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (16 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (7 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121738,7 +121600,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (4 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms @@ -121796,7 +121658,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom @@ -121823,7 +121685,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (17 ms total) +31: [----------] 72 tests from Pme_GatherTest (9 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121840,7 +121702,7 @@ 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (6 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 @@ -121850,7 +121712,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (9 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 @@ -121862,7 +121724,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (6 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -121874,7 +121736,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (4 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 @@ -121884,13 +121746,13 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (6 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (63 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (34 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (323 ms total) +31: [==========] 407 tests from 9 test suites ran. (166 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121989,7 +121851,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.36 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.21 sec test 32 Start 32: FFTUnitTests @@ -122000,15 +121862,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (1 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms) -32: [----------] 2 tests from ManyFFTTest (5 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (5 ms) +32: [----------] 2 tests from ManyFFTTest (10 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (0 ms) -32: [----------] 1 test from FFTTest (1 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +32: [----------] 1 test from FFTTest (2 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -122020,7 +121882,7 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (4 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -122028,20 +121890,20 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (11 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (28 ms total) +32: [==========] 15 tests from 4 test suites ran. (25 ms total) 32: [ PASSED ] 15 tests. 32/92 Test #32: FFTUnitTests .............................. Passed 0.06 sec test 33 @@ -122253,9 +122115,9 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (0 ms total) +33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.04 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec test 34 Start 34: HardwareUnitTests @@ -122271,14 +122133,14 @@ 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (15 ms) +34: [ OK ] HardwareTopologyTest.Execute (14 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (12 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (10 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) -34: [----------] 4 tests from HardwareTopologyTest (52 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (9 ms) +34: [----------] 4 tests from HardwareTopologyTest (48 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122302,50 +122164,50 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (4 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (6 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (0 ms total) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (5 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (6 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (71 ms total) +34: [==========] 22 tests from 10 test suites ran. (62 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.10 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.08 sec test 35 Start 35: MathUnitTests @@ -122394,7 +122256,7 @@ 35: 35: [----------] 8 tests from ComplexNumberTest 35: [ RUN ] ComplexNumberTest.RealComplexMultiply -35: [ OK ] ComplexNumberTest.RealComplexMultiply (4 ms) +35: [ OK ] ComplexNumberTest.RealComplexMultiply (0 ms) 35: [ RUN ] ComplexNumberTest.RealComplexExp 35: [ OK ] ComplexNumberTest.RealComplexExp (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAdd @@ -122409,7 +122271,7 @@ 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (4 ms total) +35: [----------] 8 tests from ComplexNumberTest (1 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -122463,18 +122325,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (23 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (19 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (41 ms total) +35: [----------] 14 tests from DensitySimilarityTest (45 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -122553,7 +122415,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (0 ms total) +35: [----------] 21 tests from FunctionTest (1 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -122802,7 +122664,7 @@ 35: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks 35: [ OK ] PaddedVectorTest/0.DefaultConstructorWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ResizeWorks -35: [ OK ] PaddedVectorTest/0.ResizeWorks (8 ms) +35: [ OK ] PaddedVectorTest/0.ResizeWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ReserveWorks 35: [ OK ] PaddedVectorTest/0.ReserveWorks (0 ms) 35: [ RUN ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve @@ -122821,7 +122683,7 @@ 35: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 35: [ RUN ] PaddedVectorTest/0.CanSwap 35: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) -35: [----------] 11 tests from PaddedVectorTest/0 (8 ms total) +35: [----------] 11 tests from PaddedVectorTest/0 (0 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/1.DefaultConstructorWorks @@ -123134,9 +122996,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (56 ms total) +35: [==========] 328 tests from 41 test suites ran. (51 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.09 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.08 sec test 36 Start 36: MdrunUtilityUnitTests @@ -123185,20 +123047,20 @@ 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (12 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (7 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -36: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (4 ms) +36: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. -36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (4 ms) -36: [----------] 17 tests from ThreadAffinityTest (29 ms total) +36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) +36: [----------] 17 tests from ThreadAffinityTest (2 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (29 ms total) +36: [==========] 21 tests from 2 test suites ran. (2 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.06 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -123209,40 +123071,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (53 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (99 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (59 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (39 ms) +37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (71 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (59 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (385 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (8 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (55 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (56 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (47 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (63 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (59 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (60 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (47 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (391 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (7 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (777 ms total) +37: [==========] 13 tests from 2 test suites ran. (15 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.80 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.03 sec test 38 Start 38: MDSpanTests @@ -123339,7 +123201,7 @@ 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. -38/92 Test #38: MDSpanTests ............................... Passed 0.03 sec +38/92 Test #38: MDSpanTests ............................... Passed 0.02 sec test 39 Start 39: MdtypesUnitTest @@ -123372,10 +123234,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (6 ms) -39: [----------] 2 tests from CheckpointDataTest (7 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (7 ms) +39: [----------] 2 tests from CheckpointDataTest (9 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123528,7 +123390,7 @@ 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -123564,7 +123426,7 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (8 ms total) +39: [==========] 97 tests from 7 test suites ran. (12 ms total) 39: [ PASSED ] 97 tests. 39/92 Test #39: MdtypesUnitTest ........................... Passed 0.04 sec test 40 @@ -123634,7 +123496,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 22 tests from 4 test suites ran. (1 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.03 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 Start 41: OptionsUnitTests @@ -123919,7 +123781,7 @@ 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -41: [----------] 7 tests from TreeValueSupportTest (0 ms total) +41: [----------] 7 tests from TreeValueSupportTest (1 ms total) 41: 41: [----------] Global test environment tear-down 41: [==========] 112 tests from 18 test suites ran. (6 ms total) @@ -124020,12 +123882,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (9 ms total) +42: [==========] 37 tests from 5 test suites ran. (6 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 Start 43: RandomUnitTests @@ -124153,7 +124015,7 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (1 ms total) +43: [==========] 44 tests from 10 test suites ran. (3 ms total) 43: [ PASSED ] 44 tests. 43/92 Test #43: RandomUnitTests ........................... Passed 0.03 sec test 44 @@ -124183,26 +124045,26 @@ 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (10 ms) +45: [ OK ] SplineTableTest/0.LJ12 (13 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection -45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +45: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (22 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (19 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (19 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (16 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (3 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (18 ms) -45: [----------] 10 tests from SplineTableTest/0 (81 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) +45: [----------] 10 tests from SplineTableTest/0 (70 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -124210,7 +124072,7 @@ 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (21 ms) +45: [ OK ] SplineTableTest/1.LJ12 (14 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -124218,19 +124080,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (50 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (26 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (49 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (28 ms) 45: [ RUN ] SplineTableTest/1.Simd -45: [ OK ] SplineTableTest/1.Simd (9 ms) +45: [ OK ] SplineTableTest/1.Simd (5 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (38 ms) -45: [----------] 10 tests from SplineTableTest/1 (175 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (22 ms) +45: [----------] 10 tests from SplineTableTest/1 (99 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (257 ms total) +45: [==========] 20 tests from 2 test suites ran. (170 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.28 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.19 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124254,7 +124116,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.03 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec test 47 Start 47: GmxTimingTests @@ -124273,15 +124135,15 @@ 47: [ RUN ] TimingTest.SubElementNoCountingWorks 47: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 47: [ RUN ] TimingTest.RunWallCycle -47: [ OK ] TimingTest.RunWallCycle (2 ms) +47: [ OK ] TimingTest.RunWallCycle (1 ms) 47: [ RUN ] TimingTest.RunWallCycleSub 47: [ OK ] TimingTest.RunWallCycleSub (0 ms) -47: [----------] 6 tests from TimingTest (2 ms total) +47: [----------] 6 tests from TimingTest (1 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 6 tests from 1 test suite ran. (2 ms total) +47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.03 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec test 48 Start 48: TopologyTest @@ -124335,7 +124197,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124347,7 +124209,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (1 ms) +48: [ OK ] IndexTest.WriteIndexWorks (2 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124359,8 +124221,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (5 ms) -48: [----------] 3 tests from IndexTest (13 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +48: [----------] 3 tests from IndexTest (9 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124407,7 +124269,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (0 ms total) +48: [----------] 13 tests from StringTableTest (1 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -124511,7 +124373,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (4 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 @@ -124654,15 +124516,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (8 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (7 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (23 ms total) +48: [==========] 153 tests from 10 test suites ran. (19 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.06 sec +48/92 Test #48: TopologyTest .............................. Passed 0.04 sec test 49 Start 49: PullTest @@ -124697,7 +124559,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.03 sec +49/92 Test #49: PullTest .................................. Passed 0.01 sec test 50 Start 50: SimdUnitTests @@ -125074,7 +124936,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsDouble -50: [ OK ] SimdMathTest.generateTestPointsDouble (7 ms) +50: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -125082,31 +124944,31 @@ 50: [ RUN ] SimdMathTest.maskzInvsqrt 50: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPair -50: [ OK ] SimdMathTest.invsqrtPair (0 ms) +50: [ OK ] SimdMathTest.invsqrtPair (1 ms) 50: [ RUN ] SimdMathTest.sqrt -50: [ OK ] SimdMathTest.sqrt (0 ms) +50: [ OK ] SimdMathTest.sqrt (2 ms) 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (0 ms) +50: [ OK ] SimdMathTest.inv (2 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt -50: [ OK ] SimdMathTest.cbrt (0 ms) +50: [ OK ] SimdMathTest.cbrt (1 ms) 50: [ RUN ] SimdMathTest.invcbrt -50: [ OK ] SimdMathTest.invcbrt (0 ms) +50: [ OK ] SimdMathTest.invcbrt (2 ms) 50: [ RUN ] SimdMathTest.log2 -50: [ OK ] SimdMathTest.log2 (0 ms) +50: [ OK ] SimdMathTest.log2 (1 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (0 ms) +50: [ OK ] SimdMathTest.exp2 (2 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe -50: [ OK ] SimdMathTest.exp2Unsafe (4 ms) +50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (0 ms) +50: [ OK ] SimdMathTest.exp (2 ms) 50: [ RUN ] SimdMathTest.expUnsafe -50: [ OK ] SimdMathTest.expUnsafe (0 ms) +50: [ OK ] SimdMathTest.expUnsafe (1 ms) 50: [ RUN ] SimdMathTest.pow 50: [ OK ] SimdMathTest.pow (0 ms) 50: [ RUN ] SimdMathTest.powUnsafe @@ -125116,13 +124978,13 @@ 50: [ RUN ] SimdMathTest.erfc 50: [ OK ] SimdMathTest.erfc (0 ms) 50: [ RUN ] SimdMathTest.sin -50: [ OK ] SimdMathTest.sin (0 ms) +50: [ OK ] SimdMathTest.sin (1 ms) 50: [ RUN ] SimdMathTest.cos -50: [ OK ] SimdMathTest.cos (0 ms) +50: [ OK ] SimdMathTest.cos (1 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (4 ms) +50: [ OK ] SimdMathTest.tan (1 ms) 50: [ RUN ] SimdMathTest.asin -50: [ OK ] SimdMathTest.asin (0 ms) +50: [ OK ] SimdMathTest.asin (1 ms) 50: [ RUN ] SimdMathTest.acos 50: [ OK ] SimdMathTest.acos (0 ms) 50: [ RUN ] SimdMathTest.atan @@ -125132,7 +124994,7 @@ 50: [ RUN ] SimdMathTest.pmeForceCorrection 50: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrection -50: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) +50: [ OK ] SimdMathTest.pmePotentialCorrection (1 ms) 50: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -125142,21 +125004,21 @@ 50: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.invSingleAccuracy -50: [ OK ] SimdMathTest.invSingleAccuracy (4 ms) +50: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.log2SingleAccuracy 50: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy @@ -125170,9 +125032,9 @@ 50: [ RUN ] SimdMathTest.sinSingleAccuracy 50: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.cosSingleAccuracy -50: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.tanSingleAccuracy -50: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.asinSingleAccuracy 50: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -125184,8 +125046,8 @@ 50: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy -50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (4 ms) -50: [----------] 56 tests from SimdMathTest (44 ms total) +50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) +50: [----------] 56 tests from SimdMathTest (54 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125258,9 +125120,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (45 ms total) +50: [==========] 247 tests from 19 test suites ran. (56 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.07 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.08 sec test 51 Start 51: CompatibilityHelpersTests @@ -125349,7 +125211,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (654 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (435 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125364,8 +125226,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (279 ms) -52: [----------] 2 tests from GmxChiTest (1002 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (198 ms) +52: [----------] 2 tests from GmxChiTest (702 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125522,7 +125384,7 @@ 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125559,7 +125421,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125582,7 +125444,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125606,7 +125468,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125677,12 +125539,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (12 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (9 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1024 ms total) +52: [==========] 31 tests from 4 test suites ran. (723 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.06 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.75 sec test 53 Start 53: GmxPreprocessTests @@ -125717,7 +125579,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (2 ms total) +53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -125767,7 +125629,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -557918325 +53: Setting the LD random seed to -74748417 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125787,7 +125649,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (281 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (287 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125819,7 +125681,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to 934281166 +53: Setting the LD random seed to -20316817 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125836,8 +125698,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (264 ms) -53: [----------] 2 tests from GenionTest (545 ms total) +53: [ OK ] GenionTest.NoIonPlacement (237 ms) +53: [----------] 2 tests from GenionTest (525 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125925,7 +125787,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -53: Setting the LD random seed to -33636419 +53: Setting the LD random seed to 1062711227 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125933,7 +125795,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -415498257 +53: Setting gen_seed to -554797076 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125979,7 +125841,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -1275951112 +53: Setting the LD random seed to 1062925181 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125987,7 +125849,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1215336466 +53: Setting gen_seed to -820347443 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126005,7 +125867,7 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -570985485 +53: Setting the LD random seed to -578814021 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -126013,7 +125875,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -285544709 +53: Setting gen_seed to -8451 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126029,8 +125891,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (17 ms) -53: [----------] 3 tests from GromppDirectiveTest (23 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (12 ms) +53: [----------] 3 tests from GromppDirectiveTest (18 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -126273,9 +126135,9 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (4 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (29 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (9 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: @@ -126286,7 +126148,7 @@ 53: [ RUN ] GetIrTest.RejectsValueWithoutKey 53: [ OK ] GetIrTest.RejectsValueWithoutKey (9 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (16 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (9 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: @@ -126357,7 +126219,7 @@ 53: compressibility must be > 0 when using pressure coupling Berendsen 53: 53: -53: [ OK ] GetIrTest.MtsCheckNstpcouple (5 ms) +53: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstdhdl 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -126395,7 +126257,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (5 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: @@ -126409,25 +126271,25 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (5 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (10 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (16 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (9 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (1 ms) +53: [ OK ] GetIrTest.AcceptsMimic (2 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -126464,7 +126326,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -126547,7 +126409,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (141 ms total) +53: [----------] 35 tests from GetIrTest (98 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126633,7 +126495,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (11 ms) +53: [ OK ] SolvateTest.cs_cp_Works (12 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126722,7 +126584,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (7 ms) +53: [ OK ] SolvateTest.shell_Works (6 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126769,7 +126631,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (46 ms) +53: [ OK ] SolvateTest.update_Topology_Works (45 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126811,7 +126673,7 @@ 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -53: [----------] 6 tests from SolvateTest (84 ms total) +53: [----------] 6 tests from SolvateTest (82 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -127101,7 +126963,7 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 @@ -127124,19 +126986,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -1220550930 +53: Setting the LD random seed to -580911249 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -1611405341 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (7 ms) +53: Setting the LD random seed to 1744290783 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127158,7 +127020,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1382945803 +53: Setting the LD random seed to -119543425 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127166,7 +127028,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -219482626 +53: Setting gen_seed to -134283265 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127204,7 +127066,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -403706469 +53: Setting the LD random seed to -38800655 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127212,7 +127074,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -104924161 +53: Setting gen_seed to -1363187027 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127250,7 +127112,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -536871681 +53: Setting the LD random seed to -1107410945 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127258,7 +127120,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -606509057 +53: Setting gen_seed to 1238106045 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127274,7 +127136,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127296,7 +127158,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -102793292 +53: Setting the LD random seed to -562036771 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127304,7 +127166,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -2949441 +53: Setting gen_seed to -294724102 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127320,12 +127182,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1920202110 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (6 ms) +53: Setting the LD random seed to -1117258906 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -901385 +53: Setting the LD random seed to -1243611266 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127333,15 +127195,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 928743423 +53: Setting gen_seed to -1214337170 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -16913473 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (19 ms) +53: Setting the LD random seed to -404750341 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -1099170327 +53: Setting the LD random seed to -268481030 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127349,12 +127211,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -8935493 +53: Setting gen_seed to -1183927297 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -167774465 +53: Setting the LD random seed to -656387 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127362,12 +127224,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -973213700 +53: Setting gen_seed to -1076364305 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (24 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -1342211597 +53: Setting the LD random seed to -9461002 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127375,12 +127237,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -472609826 +53: Setting gen_seed to -276858893 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (20 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -268963847 +53: Setting the LD random seed to -1158757893 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127388,12 +127250,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -55574531 +53: Setting gen_seed to -152567809 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to 368566761 +53: Setting the LD random seed to 1862261382 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127401,12 +127263,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -33554615 +53: Setting gen_seed to -536875171 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -1397494273 +53: Setting the LD random seed to -411022 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127414,12 +127276,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1811939291 +53: Setting gen_seed to 1987280890 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (16 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -541626433 +53: Setting the LD random seed to -35719449 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127427,10 +127289,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -824496643 +53: Setting gen_seed to -203428501 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (22 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127452,7 +127314,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1222497279 +53: Setting the LD random seed to 1073673198 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127460,7 +127322,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1082188833 +53: Setting gen_seed to -1157652740 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127476,7 +127338,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127498,7 +127360,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -153140353 +53: Setting the LD random seed to 1505603351 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127506,7 +127368,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -11718 +53: Setting gen_seed to -1140850691 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127522,16 +127384,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to 1467996063 +53: Setting the LD random seed to 1811868383 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (18 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -318931042 +53: Setting the LD random seed to 1492025150 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127539,7 +127401,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -344072321 +53: Setting gen_seed to -1695682897 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127555,14 +127417,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (19 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -562569828 +53: Setting the LD random seed to 1207958719 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (20 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127584,7 +127446,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -139565201 +53: Setting the LD random seed to -1242073028 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127592,7 +127454,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -156639283 +53: Setting gen_seed to -738329602 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127608,18 +127470,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -705888290 +53: Setting the LD random seed to -1694631282 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (17 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (297 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (11 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (198 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (1113 ms total) +53: [==========] 215 tests from 15 test suites ran. (943 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127662,7 +127524,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.14 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 0.98 sec test 54 Start 54: Pdb2gmx1Test @@ -127751,7 +127613,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127834,7 +127696,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127913,7 +127775,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127994,7 +127856,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128077,7 +127939,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128160,7 +128022,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128246,7 +128108,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128328,7 +128190,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128412,7 +128274,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128498,7 +128360,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128578,7 +128440,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128661,7 +128523,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128740,7 +128602,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128821,7 +128683,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128904,7 +128766,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128987,7 +128849,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129073,7 +128935,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129155,7 +129017,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129239,7 +129101,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129325,7 +129187,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (103 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129405,7 +129267,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129488,7 +129350,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129567,7 +129429,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129648,7 +129510,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129731,7 +129593,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (88 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129814,7 +129676,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129900,7 +129762,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129982,7 +129844,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130066,7 +129928,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130152,13 +130014,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (67 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1346 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (721 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (1346 ms total) +54: [==========] 30 tests from 1 test suite ran. (721 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 1.37 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.74 sec test 55 Start 55: Pdb2gmx2Test @@ -130383,7 +130245,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130602,7 +130464,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130817,7 +130679,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131034,7 +130896,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131253,7 +131115,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (70 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131472,7 +131334,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131694,7 +131556,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131912,7 +131774,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132354,7 +132216,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132570,7 +132432,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132789,7 +132651,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133004,7 +132866,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133221,7 +133083,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133440,7 +133302,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133659,7 +133521,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (62 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133881,7 +133743,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134099,7 +133961,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134319,7 +134181,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134541,8 +134403,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (717 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (488 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -134770,7 +134632,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -134999,7 +134861,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135224,7 +135086,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135451,7 +135313,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135680,7 +135542,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135909,7 +135771,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136141,7 +136003,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136369,7 +136231,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136599,7 +136461,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136831,7 +136693,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137057,7 +136919,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137286,7 +137148,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137511,7 +137373,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137738,7 +137600,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137967,7 +137829,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138196,7 +138058,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138428,7 +138290,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138656,7 +138518,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138886,7 +138748,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -139118,13 +138980,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (583 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (526 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1300 ms total) +55: [==========] 40 tests from 2 test suites ran. (1015 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.32 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.03 sec test 56 Start 56: Pdb2gmx3Test @@ -139224,7 +139086,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139318,7 +139180,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139594,7 +139456,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139688,7 +139550,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139785,7 +139647,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139878,7 +139740,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139973,7 +139835,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -140070,8 +139932,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (311 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (297 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140149,8 +140011,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (9 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -140250,7 +140112,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140448,7 +140310,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140547,7 +140409,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140648,7 +140510,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140735,7 +140597,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141142,7 +141004,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141246,7 +141108,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141336,8 +141198,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (307 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (288 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141451,7 +141313,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141645,7 +141507,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -142564,8 +142426,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (156 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (151 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -143136,7 +142998,7 @@ 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (50 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143393,7 +143255,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (185 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (182 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143660,7 +143522,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (301 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (280 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143747,13 +143609,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (53 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (586 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (554 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1421 ms total) +56: [==========] 39 tests from 6 test suites ran. (1351 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.44 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.37 sec test 57 Start 57: CorrelationsTest @@ -143764,49 +143626,49 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (41 ms) +57: [ OK ] AutocorrTest.EacNormal (9 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (24 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (6 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (35 ms) +57: [ OK ] AutocorrTest.EacCos (12 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (36 ms) +57: [ OK ] AutocorrTest.EacVector (18 ms) 57: [ RUN ] AutocorrTest.EacRcross -57: [ OK ] AutocorrTest.EacRcross (0 ms) +57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (36 ms) +57: [ OK ] AutocorrTest.EacP0 (18 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (36 ms) +57: [ OK ] AutocorrTest.EacP1 (19 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (70 ms) +57: [ OK ] AutocorrTest.EacP2 (37 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (1 ms) +57: [ OK ] AutocorrTest.EacP3 (4 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (33 ms) -57: [----------] 10 tests from AutocorrTest (316 ms total) +57: [ OK ] AutocorrTest.EacP4 (18 ms) +57: [----------] 10 tests from AutocorrTest (147 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 -57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +57: [ OK ] ExpfitTest.EffnEXP2 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (14 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (17 ms) 57: [ RUN ] ExpfitTest.EffnERF -57: [ OK ] ExpfitTest.EffnERF (1 ms) +57: [ OK ] ExpfitTest.EffnERF (2 ms) 57: [ RUN ] ExpfitTest.EffnERREST -57: [ OK ] ExpfitTest.EffnERREST (1 ms) +57: [ OK ] ExpfitTest.EffnERREST (2 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (3 ms) +57: [ OK ] ExpfitTest.EffnVAC (8 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (33 ms total) +57: [ OK ] ExpfitTest.EffnPRES (13 ms) +57: [----------] 10 tests from ExpfitTest (57 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143814,9 +143676,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (356 ms total) +57: [==========] 21 tests from 3 test suites ran. (212 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.37 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.23 sec test 58 Start 58: AnalysisDataUnitTests @@ -143882,14 +143744,14 @@ 58: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames -58: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (3 ms) +58: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -143908,7 +143770,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -143934,7 +143796,7 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (1 ms total) +58: [----------] 6 tests from AverageModuleTest (2 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest @@ -143962,10 +143824,10 @@ 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (3 ms) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (3 ms total) +58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -143974,7 +143836,7 @@ 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +58: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -143983,7 +143845,7 @@ 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from BinAverageModuleTest (0 ms total) +58: [----------] 3 tests from BinAverageModuleTest (1 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -143994,19 +143856,19 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest 58: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 58: [ RUN ] LifetimeModuleTest.CumulativeTest -58: [ OK ] LifetimeModuleTest.CumulativeTest (1 ms) +58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (2 ms total) +58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (21 ms total) +58: [==========] 69 tests from 14 test suites ran. (22 ms total) 58: [ PASSED ] 69 tests. 58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.04 sec test 59 @@ -144029,8 +143891,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (17 ms) -59: [----------] 1 test from OutputSelectorDeathTest (17 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms) +59: [----------] 1 test from OutputSelectorDeathTest (5 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -144044,7 +143906,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144056,7 +143918,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144068,7 +143930,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144090,10 +143952,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -144142,7 +144004,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144154,7 +144016,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.AddsNewAtoms (0 ms) +59: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144166,7 +144028,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) +59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144178,7 +144040,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (5 ms) +59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144190,8 +144052,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -59: [----------] 5 tests from SetAtomsTest (8 ms total) +59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) +59: [----------] 5 tests from SetAtomsTest (12 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -144224,7 +144086,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144236,7 +144098,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144248,7 +144110,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (4 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144260,7 +144122,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144272,7 +144134,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144284,8 +144146,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (9 ms total) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -144299,7 +144161,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144311,7 +144173,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (5 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144323,7 +144185,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (6 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles @@ -144357,7 +144219,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144379,7 +144241,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144401,7 +144263,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144423,8 +144285,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (6 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -144438,7 +144300,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144450,7 +144312,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144462,8 +144324,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (4 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (6 ms total) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -144486,7 +144348,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144498,8 +144360,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -144524,7 +144386,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144536,8 +144398,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (4 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (5 ms total) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -144562,7 +144424,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144574,7 +144436,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144586,7 +144448,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144598,11 +144460,11 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (77 ms total) +59: [==========] 67 tests from 20 test suites ran. (83 ms total) 59: [ PASSED ] 67 tests. 59/92 Test #59: CoordinateIOTests ......................... Passed 0.11 sec test 60 @@ -144626,7 +144488,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144639,7 +144501,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +60: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: @@ -144652,7 +144514,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: @@ -144665,7 +144527,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: @@ -144678,7 +144540,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (5 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -144691,7 +144553,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -144706,7 +144568,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: @@ -144719,7 +144581,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (5 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144732,7 +144594,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -144745,7 +144607,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: @@ -144758,8 +144620,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (5 ms) -60: [----------] 11 tests from AngleModuleTest (27 ms total) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +60: [----------] 11 tests from AngleModuleTest (33 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -144779,7 +144641,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144788,7 +144650,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144797,7 +144659,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144807,11 +144669,11 @@ 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -60: [----------] 5 tests from ClustsizeTest (4 ms total) +60: [----------] 5 tests from ClustsizeTest (8 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -144826,7 +144688,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -144839,10 +144701,10 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (4 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (6 ms total) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -144850,27 +144712,27 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (9 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) 60: [----------] 4 tests from ConvertTrjModuleTest (19 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest @@ -144890,7 +144752,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (5 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -144911,7 +144773,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144928,7 +144790,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (5 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -144945,7 +144807,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -144962,7 +144824,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (7 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -144979,8 +144841,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (8 ms) -60: [----------] 6 tests from DistanceModuleTest (37 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +60: [----------] 6 tests from DistanceModuleTest (21 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -144994,7 +144856,7 @@ 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -145063,7 +144925,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (82 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -145120,8 +144982,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (80 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (162 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (42 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (88 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145137,7 +144999,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (5 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145179,7 +145041,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (5 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -145219,7 +145081,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -17171266 +60: Setting the LD random seed to -419442689 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145248,7 +145110,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (14 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -145288,7 +145150,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -1073875970 +60: Setting the LD random seed to -176982020 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145317,7 +145179,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (17 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (14 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145353,7 +145215,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -84410382 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -29393985 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145382,7 +145244,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (14 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (11 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -145420,7 +145282,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1277430275 +60: Setting the LD random seed to -419561496 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145449,7 +145311,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145485,7 +145347,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2113403881 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -102969985 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145514,7 +145376,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (14 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145552,7 +145414,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2111627197 +60: Setting the LD random seed to 2143991795 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145581,7 +145443,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (16 ms) +60: [ OK ] MsdModuleTest.molTest (13 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145621,7 +145483,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -169930817 +60: Setting the LD random seed to -209780745 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145650,7 +145512,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (16 ms) +60: [ OK ] MsdModuleTest.beginFit (13 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145690,7 +145552,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -69649297 +60: Setting the LD random seed to -1074561025 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145719,7 +145581,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (18 ms) +60: [ OK ] MsdModuleTest.endFit (13 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145762,7 +145624,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -537133177 +60: Setting the LD random seed to 1279229949 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145791,8 +145653,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) -60: [----------] 13 tests from MsdModuleTest (163 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) +60: [----------] 13 tests from MsdModuleTest (125 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145820,7 +145682,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (3 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145885,7 +145747,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (3 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -145912,7 +145774,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (15 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145927,12 +145789,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (13 ms) +60: [ OK ] RdfModuleTest.BasicTest (11 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (11 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -145945,7 +145807,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -145958,7 +145820,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (4 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -145971,8 +145833,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (14 ms) -60: [----------] 5 tests from RdfModuleTest (57 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +60: [----------] 5 tests from RdfModuleTest (52 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -146018,7 +145880,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (8 ms) +60: [ OK ] SasaModuleTest.BasicTest (5 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146106,7 +145968,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146194,8 +146056,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) -60: [----------] 5 tests from SasaModuleTest (26 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +60: [----------] 5 tests from SasaModuleTest (18 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146227,7 +146089,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146272,7 +146134,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (3 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -146312,7 +146174,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (16 ms total) +60: [----------] 8 tests from SelectModuleTest (11 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -146330,12 +146192,12 @@ 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 60: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100Points -60: [ OK ] SurfaceAreaTest.Computes100Points (2 ms) +60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (7 ms total) +60: [----------] 10 tests from SurfaceAreaTest (4 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146397,7 +146259,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -60: Setting the LD random seed to 2012635135 +60: Setting the LD random seed to -20974626 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146411,8 +146273,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (268 ms) -60: [----------] 4 tests from TopologyInformation (269 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (254 ms) +60: [----------] 4 tests from TopologyInformation (256 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146429,7 +146291,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146475,7 +146337,7 @@ 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) +60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -146528,7 +146390,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146561,7 +146423,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146594,7 +146456,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146627,7 +146489,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146660,7 +146522,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146693,7 +146555,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146726,7 +146588,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146759,7 +146621,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146792,7 +146654,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146825,7 +146687,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146858,7 +146720,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146891,7 +146753,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146924,7 +146786,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146957,7 +146819,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146990,7 +146852,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147023,7 +146885,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147056,7 +146918,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147089,7 +146951,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147122,7 +146984,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147155,7 +147017,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147188,7 +147050,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147221,7 +147083,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147254,7 +147116,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147287,7 +147149,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147320,7 +147182,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147353,7 +147215,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147386,7 +147248,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147419,7 +147281,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147452,7 +147314,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147485,7 +147347,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147518,7 +147380,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147551,7 +147413,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147584,7 +147446,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147617,7 +147479,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147650,7 +147512,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147683,7 +147545,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147716,7 +147578,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147749,7 +147611,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147782,7 +147644,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147815,7 +147677,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147848,7 +147710,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147881,7 +147743,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147914,7 +147776,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147947,7 +147809,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147980,7 +147842,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148013,7 +147875,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148046,7 +147908,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148079,7 +147941,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148112,7 +147974,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148145,7 +148007,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148178,7 +148040,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148211,7 +148073,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148244,7 +148106,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148277,7 +148139,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148310,7 +148172,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148343,7 +148205,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148376,7 +148238,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148409,7 +148271,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148442,7 +148304,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148475,7 +148337,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148508,7 +148370,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148574,7 +148436,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148607,7 +148469,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148640,7 +148502,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148673,7 +148535,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148706,7 +148568,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148739,7 +148601,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148772,7 +148634,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148805,7 +148667,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148838,7 +148700,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148871,7 +148733,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148904,7 +148766,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148937,7 +148799,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148970,7 +148832,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149003,7 +148865,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149036,7 +148898,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149069,7 +148931,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149102,7 +148964,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149135,7 +148997,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149168,7 +149030,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149201,7 +149063,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149234,7 +149096,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149267,7 +149129,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149300,7 +149162,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149333,7 +149195,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149366,7 +149228,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149399,7 +149261,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149432,7 +149294,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149465,7 +149327,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149498,7 +149360,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149531,7 +149393,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149564,7 +149426,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149597,7 +149459,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149630,7 +149492,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149663,7 +149525,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149696,7 +149558,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149729,7 +149591,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149762,7 +149624,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149795,7 +149657,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149828,7 +149690,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149861,7 +149723,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149894,7 +149756,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149927,7 +149789,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149960,7 +149822,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149993,7 +149855,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150026,7 +149888,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150059,7 +149921,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150092,7 +149954,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150125,7 +149987,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150158,7 +150020,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150191,7 +150053,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150224,7 +150086,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150257,7 +150119,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150290,7 +150152,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150323,7 +150185,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150356,7 +150218,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150389,7 +150251,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150422,7 +150284,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150455,7 +150317,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150488,7 +150350,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150521,7 +150383,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150554,7 +150416,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150587,7 +150449,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150620,7 +150482,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150653,7 +150515,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150686,7 +150548,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150719,7 +150581,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150752,7 +150614,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150785,7 +150647,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150818,7 +150680,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150851,7 +150713,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150884,7 +150746,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150917,7 +150779,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150950,7 +150812,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150983,7 +150845,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151016,7 +150878,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151049,7 +150911,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151082,7 +150944,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151115,7 +150977,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151148,7 +151010,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151181,7 +151043,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151214,7 +151076,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151247,7 +151109,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151280,7 +151142,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151313,7 +151175,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151346,7 +151208,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151379,7 +151241,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151412,7 +151274,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151445,7 +151307,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151478,7 +151340,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151511,7 +151373,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151544,7 +151406,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151577,7 +151439,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151775,7 +151637,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151808,7 +151670,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151841,7 +151703,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151874,7 +151736,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151907,7 +151769,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151940,7 +151802,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151973,7 +151835,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152006,7 +151868,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152039,7 +151901,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152072,7 +151934,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152138,7 +152000,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152171,7 +152033,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152237,7 +152099,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152270,7 +152132,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152303,7 +152165,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152336,7 +152198,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152369,7 +152231,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152402,7 +152264,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152435,7 +152297,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152468,7 +152330,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152501,7 +152363,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152534,7 +152396,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152567,7 +152429,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152600,7 +152462,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152633,7 +152495,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152666,7 +152528,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152699,7 +152561,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152732,7 +152594,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152765,7 +152627,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152798,7 +152660,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152831,8 +152693,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2259 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1985 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152840,20 +152702,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (14 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152873,7 +152735,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152891,7 +152753,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152909,7 +152771,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152927,7 +152789,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152945,7 +152807,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152963,7 +152825,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152981,7 +152843,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152999,7 +152861,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153035,7 +152897,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153053,7 +152915,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153071,7 +152933,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153089,7 +152951,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153107,7 +152969,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153125,7 +152987,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153143,7 +153005,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153161,7 +153023,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153179,7 +153041,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153197,7 +153059,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153215,7 +153077,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153269,7 +153131,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153287,7 +153149,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153341,7 +153203,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153359,7 +153221,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153413,7 +153275,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153431,7 +153293,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153526,7 +153388,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153564,7 +153426,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153583,7 +153445,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153602,7 +153464,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153621,7 +153483,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153640,7 +153502,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153659,7 +153521,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153697,7 +153559,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153716,7 +153578,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153735,7 +153597,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153795,7 +153657,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153815,7 +153677,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153835,7 +153697,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153855,7 +153717,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153895,7 +153757,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153915,7 +153777,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153935,7 +153797,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153955,7 +153817,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153975,7 +153837,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153995,7 +153857,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154015,7 +153877,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154035,7 +153897,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154055,7 +153917,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154073,7 +153935,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154091,7 +153953,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154127,7 +153989,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154145,7 +154007,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154181,7 +154043,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154199,7 +154061,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154217,7 +154079,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154235,7 +154097,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154253,7 +154115,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154271,7 +154133,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154289,7 +154151,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154307,7 +154169,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154325,7 +154187,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154343,7 +154205,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154361,7 +154223,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154379,7 +154241,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154397,7 +154259,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154415,7 +154277,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154433,7 +154295,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154451,7 +154313,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154469,7 +154331,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154487,7 +154349,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154505,7 +154367,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154523,7 +154385,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154541,7 +154403,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154559,7 +154421,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154577,7 +154439,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154595,7 +154457,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154613,7 +154475,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154631,8 +154493,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (41 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (3140 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (39 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (2981 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154658,7 +154520,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154690,7 +154552,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (175 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (158 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154746,13 +154608,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (227 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (36 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (207 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (6466 ms total) +60: [==========] 393 tests from 21 test suites ran. (5853 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 6.51 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.89 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154821,7 +154683,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (2 ms) +61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154936,7 +154798,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (6 ms total) +61: [----------] 5 tests from EnergyTest (4 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154962,7 +154824,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (107 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (21 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154986,7 +154848,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (72 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (17 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -155010,13 +154872,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (39 ms) -61: [----------] 3 tests from ViscosityTest (219 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (15 ms) +61: [----------] 3 tests from ViscosityTest (54 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (236 ms total) +61: [==========] 12 tests from 5 test suites ran. (69 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.25 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.08 sec test 62 Start 62: ToolUnitTests @@ -155056,7 +154918,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 2002712572 +62: Setting the LD random seed to -11799554 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -155086,7 +154948,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = 2002712572 +62: ld-seed = -11799554 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157991,12 +157853,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (7 ms) +62: [ OK ] DumpTest.WorksWithTpr (4 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (14 ms total) +62: [----------] 2 tests from DumpTest (5 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -158119,7 +157981,7 @@ 62: Group is empty 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (8 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -158184,7 +158046,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (13 ms total) +62: [----------] 7 tests from GmxMakeNdx (4 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -158217,7 +158079,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 800947199 +62: Setting the LD random seed to 1876655845 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158250,8 +158112,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (7 ms) -62: [----------] 4 tests from ReportMethodsTest (8 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (3 ms) +62: [----------] 4 tests from ReportMethodsTest (3 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -158290,7 +158152,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -1207975963 +62: Setting the LD random seed to -606214 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158340,7 +158202,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (479 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (253 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158375,7 +158237,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -335556610 +62: Setting the LD random seed to 837808063 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158407,7 +158269,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (395 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (253 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158443,7 +158305,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -176160771 +62: Setting the LD random seed to -620786705 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158474,7 +158336,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (324 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (254 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158509,7 +158371,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -285254932 +62: Setting the LD random seed to -12102681 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158523,8 +158385,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (577 ms) -62: [----------] 4 tests from ConvertTprTest (1778 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (252 ms) +62: [----------] 4 tests from ConvertTprTest (1014 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158562,7 +158424,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -101062722 +62: Setting the LD random seed to 1877344243 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158574,8 +158436,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (408 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (408 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (259 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (259 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158714,7 +158576,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (8 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158763,7 +158625,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (12 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158868,7 +158730,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (3 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -159117,7 +158979,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (8 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -159129,12 +158991,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (3201 ms total) +62: [==========] 63 tests from 8 test suites ran. (1818 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 3.23 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.84 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159195,7 +159057,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -63: Setting the LD random seed to -201471370 +63: Setting the LD random seed to -680797185 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159210,8 +159072,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (289 ms) -63: [----------] 1 test from ConvertTprTest (289 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (307 ms) +63: [----------] 1 test from ConvertTprTest (307 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159268,7 +159130,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -63: Setting the LD random seed to -1228476435 +63: Setting the LD random seed to -75502149 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159281,13 +159143,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (281 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (281 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (246 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (246 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (571 ms total) +63: [==========] 2 tests from 2 test suites ran. (554 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.59 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.58 sec test 64 Start 64: FileIOTests @@ -159314,10 +159176,10 @@ 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 -64: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (0 ms total) +64: [----------] 2 tests from FileMD5Test (1 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -159351,8 +159213,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (3 ms) -64: [----------] 4 tests from MatioTest (3 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (4 ms) +64: [----------] 4 tests from MatioTest (5 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -159371,8 +159233,8 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -64: [----------] 4 tests from MrcDensityMap (0 ms total) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +64: [----------] 4 tests from MrcDensityMap (2 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -159485,7 +159347,7 @@ 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -160208,7 +160070,7 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -160219,12 +160081,12 @@ 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (8 ms total) +64: [==========] 421 tests from 17 test suites ran. (18 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.05 sec test 65 Start 65: SelectionUnitTests @@ -160269,7 +160131,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (1 ms total) +65: [----------] 15 tests from IndexBlockTest (2 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -160294,36 +160156,36 @@ 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (0 ms total) +65: [----------] 11 tests from IndexMapTest (3 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames 65: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 65: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing -65: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (1 ms) +65: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 65: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 65: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) -65: [----------] 3 tests from IndexGroupsAndNamesTest (1 ms total) +65: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (21 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (16 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (22 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (28 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -160336,7 +160198,7 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (53 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (85 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -160365,7 +160227,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (2 ms total) +65: [----------] 13 tests from PositionCalculationTest (1 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -160397,7 +160259,7 @@ 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference -65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (2 ms) +65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 65: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup @@ -160434,7 +160296,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (8 ms total) +65: [----------] 33 tests from SelectionCollectionTest (7 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160462,10 +160324,10 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -160511,13 +160373,13 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier @@ -160527,7 +160389,7 @@ 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections @@ -160581,7 +160443,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables @@ -160601,14 +160463,14 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (35 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (30 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160666,12 +160528,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (114 ms total) +65: [==========] 201 tests from 11 test suites ran. (138 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.14 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.16 sec test 66 Start 66: MdrunOutputTests @@ -160682,8 +160544,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (8 ms) -66: [----------] 1 test from MdrunTest (8 ms total) +66: [ OK ] MdrunTest.WritesHelp (17 ms) +66: [----------] 1 test from MdrunTest (17 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160715,7 +160577,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -544866305 +66: Setting the LD random seed to -33574945 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160737,13 +160599,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.041 0.020 199.3 +66: Time: 0.004 0.002 194.6 66: (ns/day) (hour/ns) -66: Performance: 8.483 2.829 +66: Performance: 87.428 0.275 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160758,7 +160617,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (38 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (10 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160788,7 +160647,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -182547 +66: Setting the LD random seed to 2013003187 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160810,13 +160669,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 16 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.036 0.018 199.3 +66: Time: 0.001 0.001 185.5 66: (ns/day) (hour/ns) -66: Performance: 9.597 2.501 +66: Performance: 288.411 0.083 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160831,7 +160687,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (26 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160861,7 +160717,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -255869185 +66: Setting the LD random seed to -1695031313 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160883,13 +160739,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 22 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.036 0.018 199.3 +66: Time: 0.001 0.000 187.1 66: (ns/day) (hour/ns) -66: Performance: 9.440 2.542 +66: Performance: 365.864 0.066 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160904,8 +160757,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (30 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (96 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (23 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160957,14 +160810,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 12 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.143 0.072 199.8 +66: Time: 0.001 0.001 192.4 66: (ns/day) (hour/ns) -66: Performance: 20.461 1.173 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (83 ms) +66: Performance: 1897.319 0.013 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (4 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -161014,15 +160864,12 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 12 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.139 0.070 199.9 +66: Time: 0.002 0.001 195.5 66: (ns/day) (hour/ns) -66: Performance: 21.072 1.139 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (76 ms) -66: [----------] 2 tests from Argon12/OutputFiles (159 ms total) +66: Performance: 1483.408 0.016 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms) +66: [----------] 2 tests from Argon12/OutputFiles (9 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -161048,7 +160895,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -576766025 +66: Setting the LD random seed to 1199570918 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161071,10 +160918,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.070 0.035 199.7 +66: Time: 0.005 0.003 196.7 66: (ns/day) (hour/ns) -66: Performance: 17.183 1.397 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (45 ms) +66: Performance: 230.778 0.104 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161098,7 +160945,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -560009346 +66: Setting the LD random seed to -675283217 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161121,10 +160968,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.068 0.034 199.7 +66: Time: 0.004 0.002 195.6 66: (ns/day) (hour/ns) -66: Performance: 17.842 1.345 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (43 ms) +66: Performance: 321.429 0.075 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161148,7 +160995,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -675349827 +66: Setting the LD random seed to -584582151 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161171,11 +161018,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.067 0.034 199.7 +66: Time: 0.003 0.001 194.8 66: (ns/day) (hour/ns) -66: Performance: 17.937 1.338 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (44 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (132 ms total) +66: Performance: 441.859 0.054 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (20 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161201,7 +161048,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -65538185 +66: Setting the LD random seed to -618660421 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161223,14 +161070,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.036 0.018 199.5 +66: Time: 0.001 0.001 190.9 66: (ns/day) (hour/ns) -66: Performance: 14.205 1.690 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (28 ms) +66: Performance: 365.188 0.066 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161262,7 +161106,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1804605260 +66: Setting the LD random seed to -608323585 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161284,14 +161128,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 13 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.037 0.019 199.4 +66: Time: 0.001 0.001 190.6 66: (ns/day) (hour/ns) -66: Performance: 13.862 1.731 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (28 ms) +66: Performance: 335.441 0.072 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161315,7 +161156,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -98821 +66: Setting the LD random seed to -554895986 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161337,20 +161178,17 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.037 0.018 199.4 +66: Time: 0.001 0.001 190.4 66: (ns/day) (hour/ns) -66: Performance: 14.145 1.697 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (28 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (85 ms total) +66: Performance: 358.918 0.067 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (515 ms total) +66: [==========] 12 tests from 5 test suites ran. (119 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.53 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.14 sec test 67 Start 67: MdrunModulesTests @@ -161387,14 +161225,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -537004673 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -16781314 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (37 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161422,18 +161260,18 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1568602599 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1870507959 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (24 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (11 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (8 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161463,18 +161301,18 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1318935 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -285802769 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (30 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (13 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161502,14 +161340,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1040146391 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1074397193 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (28 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161537,25 +161375,25 @@ 67: Maximum force = 6.78276506555709e+03 on atom 2 67: Norm of force = 1.96088641457984e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -16843362 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -36208683 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (25 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -1078022349 +67: Setting the LD random seed to -9187365 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (18 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161582,7 +161420,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 1744762559 +67: Setting the LD random seed to 2113896183 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161602,13 +161440,10 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 29 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.045 0.023 199.6 +67: Time: 0.003 0.001 195.1 67: (ns/day) (hour/ns) -67: Performance: 11.516 2.084 +67: Performance: 189.467 0.127 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -161626,16 +161461,13 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 12 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.052 0.026 199.6 +67: Time: 0.001 0.001 189.6 67: (ns/day) (hour/ns) -67: Performance: 16.623 1.444 +67: Performance: 750.285 0.032 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (63 ms) -67: [----------] 9 tests from DensityFittingTest (252 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (7 ms) +67: [----------] 9 tests from DensityFittingTest (57 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161675,15 +161507,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 59 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.010 0.005 199.1 +67: Time: 0.000 0.000 186.0 67: (ns/day) (hour/ns) -67: Performance: 17.736 1.353 +67: Performance: 415.106 0.058 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1749025281 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16780291 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161694,7 +161526,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (17 ms) +67: [ OK ] MimicTest.OneQuantumMol (4 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161732,15 +161564,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 29 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.020 0.010 199.3 +67: Time: 0.000 0.000 184.2 67: (ns/day) (hour/ns) -67: Performance: 8.423 2.849 +67: Performance: 486.427 0.049 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1112540161 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1352062984 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161751,7 +161583,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (19 ms) +67: [ OK ] MimicTest.AllQuantumMol (3 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161789,15 +161621,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 82 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.022 0.011 199.4 +67: Time: 0.000 0.000 182.2 67: (ns/day) (hour/ns) -67: Performance: 7.838 3.062 +67: Performance: 487.736 0.049 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4365313 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -692125713 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161808,7 +161640,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (17 ms) +67: [ OK ] MimicTest.TwoQuantumMol (3 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161846,15 +161678,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 50 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.012 0.006 199.2 +67: Time: 0.001 0.000 191.3 67: (ns/day) (hour/ns) -67: Performance: 14.837 1.618 +67: Performance: 263.363 0.091 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -740102405 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -368591698 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161873,8 +161705,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (29 ms) -67: [----------] 4 tests from MimicTest (84 ms total) +67: [ OK ] MimicTest.BondCuts (11 ms) +67: [----------] 4 tests from MimicTest (23 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161912,11 +161744,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 46481. +67: IMD: Listening for IMD connection on port 45401. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 1878352831 +67: Setting the LD random seed to -1178993809 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161938,14 +161770,11 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 29 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.063 0.031 199.5 +67: Time: 0.001 0.001 188.0 67: (ns/day) (hour/ns) -67: Performance: 16.459 1.458 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (150 ms) +67: Performance: 835.316 0.029 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (61 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161978,7 +161807,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 46327. +67: IMD: Listening for IMD connection on port 44231. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161994,7 +161823,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657896e+04 on atom 9 67: Norm of force = 7.87328617833980e+03 -67: Setting the LD random seed to -152043745 +67: Setting the LD random seed to -143085594 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -162003,13 +161832,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (72 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (222 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (61 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (122 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (590 ms total) +67: [==========] 15 tests from 3 test suites ran. (224 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.61 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.24 sec test 68 Start 68: MdrunIOTests @@ -162040,7 +161869,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -5252069 +68: Setting the LD random seed to 2147278719 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162059,7 +161888,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (7 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -162087,7 +161916,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1075840033 +68: Setting the LD random seed to 1969176511 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162106,7 +161935,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (6 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -162140,7 +161969,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -67112977 +68: Setting the LD random seed to 2055184287 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162159,9 +161988,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -84968990 +68: Setting the LD random seed to -544212997 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162180,7 +162009,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (12 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (10 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162204,7 +162033,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to 1290462702 +68: Setting the LD random seed to 2109392317 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162223,9 +162052,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (6 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive -68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +68: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -162254,7 +162083,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2147481567 +68: Setting the LD random seed to -335974914 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162273,7 +162102,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (4 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (8 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -162299,7 +162128,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -541216961 +68: 2 3 2 Setting the LD random seed to -1344602180 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162316,9 +162145,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (8 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -201594883 +68: Setting the LD random seed to -1151352841 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162327,8 +162156,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (10 ms) -68: [----------] 9 tests from GromppTest (43 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (9 ms) +68: [----------] 9 tests from GromppTest (63 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162355,7 +162184,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1072380779 +68: Setting the LD random seed to 1809055727 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162378,9 +162207,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.4 +68: Time: 0.005 0.003 195.2 68: (ns/day) (hour/ns) -68: Performance: 13.231 1.814 +68: Performance: 99.221 0.242 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162417,10 +162246,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.6 +68: Time: 0.002 0.001 188.5 68: (ns/day) (hour/ns) -68: Performance: 9.245 2.596 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (88 ms) +68: Performance: 274.467 0.087 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (18 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162446,8 +162275,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -270541345 +68: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -1076101697 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162469,10 +162298,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 43 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.080 0.040 199.7 +68: Time: 0.008 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 218.229 0.110 +68: Performance: 2240.660 0.011 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 102 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162509,10 +162341,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.001 0.001 187.6 68: (ns/day) (hour/ns) -68: Performance: 7.193 3.336 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (151 ms) +68: Performance: 349.233 0.069 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (16 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162537,7 +162369,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -539531777 +68: Setting the LD random seed to -1082140673 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162560,9 +162392,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.5 +68: Time: 0.001 0.001 187.4 68: (ns/day) (hour/ns) -68: Performance: 9.261 2.591 +68: Performance: 424.176 0.057 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162599,9 +162431,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.7 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 7.275 3.299 +68: Performance: 437.490 0.055 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 6 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162637,13 +162469,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 77 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.8 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 4.979 4.821 +68: Performance: 458.139 0.052 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 8 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162680,9 +162509,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.8 +68: Time: 0.001 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 31.933 0.752 +68: Performance: 407.330 0.059 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162697,14 +162526,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 78 % of the run time was spent in pair search, +68: NOTE: 23 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.072 199.9 +68: Time: 0.000 0.000 170.6 68: (ns/day) (hour/ns) -68: Performance: 1.204 19.930 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (320 ms) +68: Performance: 619.466 0.039 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (19 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162729,7 +162558,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -39422089 +68: Setting the LD random seed to -66576 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162751,13 +162580,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 32 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.048 0.024 199.5 +68: Time: 0.001 0.001 187.2 68: (ns/day) (hour/ns) -68: Performance: 10.866 2.209 +68: Performance: 495.065 0.048 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162793,14 +162619,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.6 +68: Time: 0.001 0.001 188.0 68: (ns/day) (hour/ns) -68: Performance: 20.744 1.157 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (91 ms) +68: Performance: 802.453 0.030 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162825,7 +162648,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -5896806 +68: Setting the LD random seed to -37897735 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162847,13 +162670,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 19 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.3 +68: Time: 0.001 0.000 187.2 68: (ns/day) (hour/ns) -68: Performance: 17.032 1.409 +68: Performance: 521.672 0.046 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162873,7 +162693,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (23 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162898,7 +162718,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 2135425019 +68: Setting the LD random seed to 381534079 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162920,13 +162740,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 19 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.3 +68: Time: 0.001 0.001 187.8 68: (ns/day) (hour/ns) -68: Performance: 16.936 1.417 +68: Performance: 508.972 0.047 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) @@ -162962,15 +162779,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 22 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 0.001 0.000 191.8 68: (ns/day) (hour/ns) -68: Performance: 18.768 1.279 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (41 ms) -68: [----------] 6 tests from MdrunTerminationTest (717 ms total) +68: Performance: 533.708 0.045 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms) +68: [----------] 6 tests from MdrunTerminationTest (78 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -163032,17 +162846,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.137 0.069 199.8 +68: Time: 0.002 0.001 187.1 68: (ns/day) (hour/ns) -68: Performance: 21.365 1.123 +68: Performance: 1707.009 0.014 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (77 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -163102,17 +162913,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.168 0.084 199.9 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 17.462 1.374 +68: Performance: 1506.995 0.016 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (91 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (168 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (6 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (11 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163197,13 +163005,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.123 0.062 199.8 +68: Time: 0.002 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 23.830 1.007 +68: Performance: 1805.038 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163219,13 +163024,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 22.602 1.062 +68: Performance: 1338.322 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163241,17 +163043,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 22.602 1.062 +68: Performance: 1236.350 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (149 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163334,13 +163133,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.062 199.8 +68: Time: 0.002 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 23.563 1.019 +68: Performance: 1872.521 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163356,13 +163152,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 22.503 1.067 +68: Performance: 1319.907 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163378,17 +163171,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.6 +68: Time: 0.002 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 22.493 1.067 +68: Performance: 929.200 0.026 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (149 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -163471,13 +163261,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.139 0.070 199.9 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 21.129 1.136 +68: Performance: 1502.584 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163493,13 +163280,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.8 +68: Time: 0.001 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 19.761 1.215 +68: Performance: 1024.338 0.023 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163515,17 +163299,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.077 0.038 199.7 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 20.232 1.186 +68: Performance: 897.493 0.027 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (165 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163608,13 +163389,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.141 0.071 199.9 +68: Time: 0.002 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 20.752 1.157 +68: Performance: 1526.411 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163630,13 +163408,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.8 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 19.747 1.215 +68: Performance: 1006.944 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163652,17 +163427,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 20.364 1.179 +68: Performance: 771.403 0.031 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (165 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163730,13 +163502,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.122 0.061 199.8 +68: Time: 0.001 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 24.065 0.997 +68: Performance: 1967.612 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163751,13 +163520,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 22.627 1.061 +68: Performance: 1318.840 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163772,17 +163538,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 22.584 1.063 +68: Performance: 1266.598 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (148 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163853,9 +163616,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.118 0.059 199.8 +68: Time: 0.001 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 24.842 0.966 +68: Performance: 1915.607 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163873,9 +163636,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 23.941 1.002 +68: Performance: 1343.836 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163893,13 +163656,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.033 199.7 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 23.911 1.004 +68: Performance: 1274.020 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (146 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163971,13 +163734,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.062 199.8 +68: Time: 0.001 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 23.562 1.019 +68: Performance: 1900.245 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163992,13 +163752,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 22.562 1.064 +68: Performance: 1252.012 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164013,17 +163770,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 199.7 +68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 22.466 1.068 +68: Performance: 1260.723 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (152 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -164098,9 +163852,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.117 0.058 199.8 +68: Time: 0.001 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 25.141 0.955 +68: Performance: 2004.749 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -164118,9 +163872,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 23.973 1.001 +68: Performance: 1356.129 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -164138,13 +163892,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 23.961 1.002 +68: Performance: 1274.518 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (144 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164247,13 +164001,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.136 0.068 199.8 +68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 21.644 1.109 +68: Performance: 1925.186 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164269,13 +164020,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 20.413 1.176 +68: Performance: 1331.221 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164291,17 +164039,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 20.380 1.178 +68: Performance: 1243.894 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (166 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -164404,13 +164149,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.136 0.068 199.8 +68: Time: 0.002 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 21.629 1.110 +68: Performance: 1862.895 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164426,13 +164168,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 20.420 1.175 +68: Performance: 1315.648 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164448,17 +164187,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 20.339 1.180 +68: Performance: 1159.023 0.021 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (164 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164561,13 +164297,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.138 0.069 199.9 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 21.341 1.125 +68: Performance: 1467.856 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164583,13 +164316,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.048 199.9 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 16.338 1.469 +68: Performance: 982.377 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164605,17 +164335,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 17.049 1.408 +68: Performance: 785.712 0.031 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (178 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164718,13 +164445,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.169 0.085 199.9 +68: Time: 0.002 0.001 196.0 68: (ns/day) (hour/ns) -68: Performance: 17.340 1.384 +68: Performance: 1175.910 0.020 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164740,13 +164464,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.047 199.9 +68: Time: 0.002 0.001 194.1 68: (ns/day) (hour/ns) -68: Performance: 16.392 1.464 +68: Performance: 994.357 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164762,17 +164483,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 17.083 1.405 +68: Performance: 945.360 0.025 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (198 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164858,13 +164576,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.139 0.070 199.8 +68: Time: 0.002 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 21.122 1.136 +68: Performance: 1814.608 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164879,13 +164594,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 20.452 1.173 +68: Performance: 1295.785 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164900,17 +164612,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 20.380 1.178 +68: Performance: 1207.065 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (167 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164999,9 +164708,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.064 199.8 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 22.782 1.053 +68: Performance: 1986.647 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -165019,9 +164728,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 21.504 1.116 +68: Performance: 1313.528 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -165039,13 +164748,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 21.513 1.116 +68: Performance: 1259.263 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (161 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (14 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -165135,13 +164844,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.179 0.090 199.9 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 16.390 1.464 +68: Performance: 1805.038 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -165156,13 +164862,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.106 0.053 199.8 +68: Time: 0.001 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 14.664 1.637 +68: Performance: 1145.589 0.021 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -165177,17 +164880,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.048 199.8 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 16.344 1.468 +68: Performance: 1181.700 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (214 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -165280,9 +164980,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.156 0.078 199.9 +68: Time: 0.001 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 18.832 1.274 +68: Performance: 1901.418 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165300,9 +165000,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.087 0.043 199.8 +68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 17.912 1.340 +68: Performance: 1174.889 0.020 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165320,13 +165020,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.086 0.043 199.8 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 17.981 1.335 +68: Performance: 1199.077 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (187 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -165476,9 +165176,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.419 0.210 199.9 +68: Time: 0.004 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 7.006 3.426 +68: Performance: 734.016 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165497,9 +165197,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.226 0.113 199.9 +68: Time: 0.003 0.002 194.8 68: (ns/day) (hour/ns) -68: Performance: 6.890 3.483 +68: Performance: 462.885 0.052 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165518,13 +165218,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.225 0.113 199.9 +68: Time: 0.003 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 6.906 3.475 +68: Performance: 582.201 0.041 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (510 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165674,9 +165374,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.421 0.211 199.9 +68: Time: 0.004 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 6.972 3.442 +68: Performance: 743.136 0.032 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165695,9 +165395,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.225 0.112 199.9 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 6.914 3.471 +68: Performance: 614.217 0.039 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165716,13 +165416,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.225 0.112 199.9 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 6.920 3.468 +68: Performance: 597.671 0.040 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (508 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (28 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165872,9 +165572,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.498 0.249 199.9 +68: Time: 0.004 0.002 196.1 68: (ns/day) (hour/ns) -68: Performance: 5.893 4.073 +68: Performance: 669.193 0.036 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165893,9 +165593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.089 0.045 199.8 +68: Time: 0.003 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 17.379 1.381 +68: Performance: 536.077 0.045 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165914,13 +165614,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.260 0.130 199.9 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 5.969 4.020 +68: Performance: 519.428 0.046 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (487 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (29 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -166070,9 +165770,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.512 0.256 199.9 +68: Time: 0.004 0.002 196.2 68: (ns/day) (hour/ns) -68: Performance: 5.739 4.182 +68: Performance: 692.669 0.035 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166091,9 +165791,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.267 0.134 199.9 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 5.818 4.125 +68: Performance: 569.295 0.042 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166112,13 +165812,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.261 0.130 199.9 +68: Time: 0.003 0.002 194.8 68: (ns/day) (hour/ns) -68: Performance: 5.960 4.027 +68: Performance: 496.044 0.048 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (583 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (29 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -166251,9 +165951,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.425 0.212 199.9 +68: Time: 0.004 0.002 195.9 68: (ns/day) (hour/ns) -68: Performance: 6.912 3.472 +68: Performance: 737.531 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166271,9 +165971,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.227 0.113 199.9 +68: Time: 0.003 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 6.858 3.500 +68: Performance: 546.130 0.044 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166291,13 +165991,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.229 0.115 199.9 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 6.779 3.540 +68: Performance: 567.808 0.042 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (516 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (49 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166432,9 +166132,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.410 0.205 199.9 +68: Time: 0.004 0.002 195.9 68: (ns/day) (hour/ns) -68: Performance: 7.158 3.353 +68: Performance: 724.435 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: @@ -166454,9 +166154,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.220 0.110 199.9 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 7.066 3.396 +68: Performance: 592.137 0.041 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 68: @@ -166476,13 +166176,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.222 0.111 199.9 +68: Time: 0.003 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 6.987 3.435 +68: Performance: 559.241 0.043 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (571 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (116 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -166619,9 +166319,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.664 0.332 200.0 +68: Time: 0.005 0.003 196.7 68: (ns/day) (hour/ns) -68: Performance: 4.421 5.428 +68: Performance: 579.003 0.041 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166639,9 +166339,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.354 0.177 199.9 +68: Time: 0.003 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 4.393 5.463 +68: Performance: 440.623 0.054 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166659,13 +166359,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.356 0.178 199.9 +68: Time: 0.003 0.002 194.9 68: (ns/day) (hour/ns) -68: Performance: 4.363 5.501 +68: Performance: 452.168 0.053 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (775 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (47 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166804,9 +166504,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.650 0.325 200.0 +68: Time: 0.005 0.002 196.7 68: (ns/day) (hour/ns) -68: Performance: 4.515 5.315 +68: Performance: 590.152 0.041 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166826,9 +166526,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.348 0.174 199.9 +68: Time: 0.003 0.002 195.3 68: (ns/day) (hour/ns) -68: Performance: 4.471 5.368 +68: Performance: 459.236 0.052 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166848,14 +166548,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.348 0.174 199.9 +68: Time: 0.003 0.002 195.0 68: (ns/day) (hour/ns) -68: Performance: 4.462 5.378 +68: Performance: 472.269 0.051 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (782 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (7398 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (65 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (586 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166972,13 +166672,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.183 0.092 199.8 +68: Time: 0.004 0.002 195.1 68: (ns/day) (hour/ns) -68: Performance: 16.051 1.495 +68: Performance: 711.303 0.034 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166994,13 +166691,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.101 0.051 199.6 +68: Time: 0.003 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 15.359 1.563 +68: Performance: 599.649 0.040 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167016,17 +166710,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.101 0.051 199.7 +68: Time: 0.003 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 15.357 1.563 +68: Performance: 569.593 0.042 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (234 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167141,13 +166832,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.186 0.093 199.8 +68: Time: 0.004 0.002 195.2 68: (ns/day) (hour/ns) -68: Performance: 15.770 1.522 +68: Performance: 749.646 0.032 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167163,13 +166851,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.101 0.051 199.7 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 15.344 1.564 +68: Performance: 618.644 0.039 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167185,17 +166870,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.101 0.051 199.7 +68: Time: 0.003 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 15.331 1.565 +68: Performance: 595.597 0.040 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (238 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (28 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167311,9 +166993,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.3 +68: Time: 0.005 0.002 197.1 68: (ns/day) (hour/ns) -68: Performance: 690.882 0.035 +68: Performance: 626.140 0.038 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167329,13 +167011,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.131 0.065 199.9 +68: Time: 0.003 0.002 196.4 68: (ns/day) (hour/ns) -68: Performance: 11.887 2.019 +68: Performance: 477.315 0.050 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167351,17 +167030,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.003 0.002 191.6 68: (ns/day) (hour/ns) -68: Performance: 12.540 1.914 +68: Performance: 463.543 0.052 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (167 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167477,9 +167153,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.230 0.115 199.9 +68: Time: 0.005 0.002 197.3 68: (ns/day) (hour/ns) -68: Performance: 12.745 1.883 +68: Performance: 617.047 0.039 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167495,13 +167171,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.064 199.9 +68: Time: 0.003 0.002 196.0 68: (ns/day) (hour/ns) -68: Performance: 12.076 1.987 +68: Performance: 471.791 0.051 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167517,17 +167190,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.003 0.002 191.9 68: (ns/day) (hour/ns) -68: Performance: 12.575 1.909 +68: Performance: 461.118 0.052 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (279 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167625,13 +167295,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.186 0.093 199.9 +68: Time: 0.004 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 15.804 1.519 +68: Performance: 740.456 0.032 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167646,13 +167313,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.7 +68: Time: 0.003 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 14.957 1.605 +68: Performance: 578.689 0.041 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167667,17 +167331,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.8 +68: Time: 0.003 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 14.984 1.602 +68: Performance: 572.292 0.042 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (252 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (44 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167778,9 +167439,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.172 0.086 199.8 +68: Time: 0.004 0.002 195.3 68: (ns/day) (hour/ns) -68: Performance: 17.053 1.407 +68: Performance: 738.680 0.032 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167798,9 +167459,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.096 0.048 199.7 +68: Time: 0.003 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 16.139 1.487 +68: Performance: 571.089 0.042 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167818,13 +167479,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.096 0.048 199.7 +68: Time: 0.003 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 16.133 1.488 +68: Performance: 540.161 0.044 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (323 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (126 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167927,9 +167588,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.227 0.114 199.9 +68: Time: 0.005 0.002 195.9 68: (ns/day) (hour/ns) -68: Performance: 12.911 1.859 +68: Performance: 629.982 0.038 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167944,13 +167605,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.126 0.063 199.8 +68: Time: 0.003 0.002 193.9 68: (ns/day) (hour/ns) -68: Performance: 12.371 1.940 +68: Performance: 518.026 0.046 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167965,17 +167623,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.063 199.8 +68: Time: 0.003 0.002 193.9 68: (ns/day) (hour/ns) -68: Performance: 12.380 1.939 +68: Performance: 502.386 0.048 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (291 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (40 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168080,9 +167735,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.215 0.107 199.9 +68: Time: 0.004 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 13.681 1.754 +68: Performance: 705.115 0.034 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -168100,9 +167755,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.120 0.060 199.8 +68: Time: 0.003 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 12.945 1.854 +68: Performance: 547.414 0.044 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -168120,14 +167775,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.119 0.059 199.8 +68: Time: 0.003 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 13.105 1.831 +68: Performance: 550.091 0.044 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (285 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2071 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (45 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (375 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168201,13 +167856,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.122 0.061 199.8 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 24.081 0.997 +68: Performance: 1802.397 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168222,13 +167874,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.8 68: (ns/day) (hour/ns) -68: Performance: 22.596 1.062 +68: Performance: 1244.369 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168243,17 +167892,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 22.540 1.065 +68: Performance: 1138.789 0.021 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (149 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168328,9 +167974,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.113 0.057 199.8 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 25.871 0.928 +68: Performance: 1960.724 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168348,9 +167994,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 24.027 0.999 +68: Performance: 1320.976 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168368,13 +168014,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 23.970 1.001 +68: Performance: 1229.360 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (139 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -168456,13 +168102,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.122 0.061 199.8 +68: Time: 0.001 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 24.105 0.996 +68: Performance: 1950.790 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168477,13 +168120,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 22.646 1.060 +68: Performance: 1307.735 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168498,17 +168138,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.7 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 22.627 1.061 +68: Performance: 1271.536 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (147 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -168593,9 +168230,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.064 199.8 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 22.786 1.053 +68: Performance: 1986.007 0.012 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168612,13 +168249,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 12.582 1.908 +68: Performance: 1203.058 0.020 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168636,13 +168270,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.121 0.061 199.8 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 12.804 1.874 +68: Performance: 1266.598 0.019 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (211 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -168714,13 +168348,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.256 0.128 199.9 +68: Time: 0.002 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 11.465 2.093 +68: Performance: 1490.947 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168735,13 +168366,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.160 0.080 199.9 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 9.720 2.469 +68: Performance: 938.829 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168756,17 +168384,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.148 0.074 199.8 +68: Time: 0.002 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 10.531 2.279 +68: Performance: 939.099 0.026 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (308 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168841,9 +168466,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.241 0.120 199.9 +68: Time: 0.002 0.001 194.1 68: (ns/day) (hour/ns) -68: Performance: 12.195 1.968 +68: Performance: 1514.776 0.016 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168861,9 +168486,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.140 0.070 199.9 +68: Time: 0.002 0.001 194.1 68: (ns/day) (hour/ns) -68: Performance: 11.101 2.162 +68: Performance: 938.288 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168881,13 +168506,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.135 0.067 199.8 +68: Time: 0.002 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 11.526 2.082 +68: Performance: 957.853 0.025 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (287 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168960,9 +168585,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.281 0.140 200.0 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 10.457 2.295 +68: Performance: 1346.284 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168977,13 +168602,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.158 0.079 199.9 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 9.860 2.434 +68: Performance: 863.057 0.028 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168998,17 +168620,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.168 0.084 199.8 +68: Time: 0.002 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 9.259 2.592 +68: Performance: 846.920 0.028 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (339 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -169083,9 +168702,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.285 0.143 199.9 +68: Time: 0.002 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 10.302 2.330 +68: Performance: 1391.910 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -169103,9 +168722,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.152 0.076 199.9 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 10.226 2.347 +68: Performance: 932.387 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -169122,18 +168741,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.158 0.079 199.8 +68: Time: 0.002 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 9.862 2.434 +68: Performance: 882.438 0.027 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (319 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1904 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (95 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169218,13 +168834,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 20 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.229 0.115 199.9 +68: Time: 0.002 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 12.804 1.874 +68: Performance: 1836.790 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169240,13 +168853,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.132 0.066 199.8 +68: Time: 0.001 0.001 189.1 68: (ns/day) (hour/ns) -68: Performance: 11.792 2.035 +68: Performance: 1256.837 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169263,13 +168873,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.126 0.063 199.8 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 12.316 1.949 +68: Performance: 1200.843 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (275 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169352,13 +168962,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.264 0.132 199.9 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 11.115 2.159 +68: Performance: 1433.363 0.017 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169374,13 +168981,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 26 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.151 0.076 199.9 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 10.286 2.333 +68: Performance: 929.729 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169396,18 +169000,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 24 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.148 0.074 199.8 +68: Time: 0.002 0.001 190.8 68: (ns/day) (hour/ns) -68: Performance: 10.522 2.281 +68: Performance: 886.757 0.027 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (311 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (586 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (24 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169482,9 +169083,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.211 0.105 199.9 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 13.926 1.723 +68: Performance: 1871.952 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169500,9 +169101,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.132 0.066 199.8 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 11.731 2.046 +68: Performance: 1271.536 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169517,17 +169118,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.132 0.066 199.8 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 11.806 2.033 +68: Performance: 1194.248 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (279 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169600,9 +169198,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.234 0.117 199.9 +68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 12.562 1.910 +68: Performance: 1865.716 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169617,13 +169215,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 19 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.001 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 12.520 1.917 +68: Performance: 1265.615 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169638,17 +169233,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 30 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.137 0.069 199.8 +68: Time: 0.001 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 11.338 2.117 +68: Performance: 1181.700 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (285 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -169730,13 +169322,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.219 0.109 199.9 +68: Time: 0.001 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 13.434 1.786 +68: Performance: 1888.594 0.013 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169751,13 +169340,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 28 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.130 0.065 199.8 +68: Time: 0.001 0.001 189.2 68: (ns/day) (hour/ns) -68: Performance: 11.938 2.010 +68: Performance: 1318.307 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169772,17 +169358,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 32 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.084 0.042 199.7 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 18.503 1.297 +68: Performance: 1197.317 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (253 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169864,13 +169447,13 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, +68: NOTE: 29 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.126 0.063 199.8 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 23.332 1.029 +68: Performance: 1307.982 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169885,13 +169468,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 21.654 1.108 +68: Performance: 1244.844 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169906,17 +169486,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.7 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 21.807 1.101 +68: Performance: 1172.776 0.020 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (152 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169988,13 +169565,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.071 199.9 +68: Time: 0.002 0.001 194.6 68: (ns/day) (hour/ns) -68: Performance: 20.590 1.166 +68: Performance: 1311.323 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170009,13 +169583,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.8 +68: Time: 0.002 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 19.708 1.218 +68: Performance: 935.865 0.026 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170030,17 +169601,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.002 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 20.302 1.182 +68: Performance: 879.582 0.027 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (164 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -170112,13 +169680,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.072 199.9 +68: Time: 0.002 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 20.510 1.170 +68: Performance: 1342.762 0.018 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170133,13 +169698,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.081 0.041 199.8 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 19.141 1.254 +68: Performance: 853.347 0.028 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170154,17 +169716,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.040 199.7 +68: Time: 0.002 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 19.685 1.219 +68: Performance: 888.448 0.027 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (168 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (13 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -170238,13 +169797,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.160 0.080 199.9 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 18.323 1.310 +68: Performance: 1290.717 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170259,13 +169815,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.090 0.045 199.8 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 17.191 1.396 +68: Performance: 869.499 0.028 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170280,18 +169833,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.088 0.044 199.7 +68: Time: 0.002 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 17.660 1.359 +68: Performance: 841.892 0.029 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (185 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1488 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (85 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170374,9 +169924,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.265 0.133 199.9 +68: Time: 0.003 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 11.068 2.168 +68: Performance: 1010.265 0.024 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170392,9 +169942,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.145 0.072 199.9 +68: Time: 0.002 0.001 194.1 68: (ns/day) (hour/ns) -68: Performance: 10.739 2.235 +68: Performance: 731.112 0.033 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170410,14 +169960,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.144 0.072 199.8 +68: Time: 0.002 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 10.799 2.222 +68: Performance: 617.122 0.039 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (292 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (292 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170520,13 +170070,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.072 199.8 +68: Time: 0.002 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 20.473 1.172 +68: Performance: 1684.603 0.014 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170542,13 +170089,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.7 +68: Time: 0.001 0.001 189.1 68: (ns/day) (hour/ns) -68: Performance: 19.690 1.219 +68: Performance: 1126.205 0.021 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170564,17 +170108,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.040 199.7 +68: Time: 0.001 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 19.651 1.221 +68: Performance: 1006.012 0.024 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (176 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170675,13 +170216,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.174 0.087 199.9 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 16.918 1.419 +68: Performance: 1269.179 0.019 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170697,13 +170235,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.049 199.8 +68: Time: 0.002 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 15.948 1.505 +68: Performance: 860.779 0.028 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170719,22 +170254,19 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.136 0.068 199.8 +68: Time: 0.002 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 11.424 2.101 +68: Performance: 809.705 0.030 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (223 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (400 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (27 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -2100417 +68: Setting the AWH bias MC random seed to -541216921 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170765,7 +170297,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -221993 +68: Setting the AWH bias MC random seed to -25870346 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170848,13 +170380,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.220 0.110 199.8 +68: Time: 0.006 0.003 193.1 68: (ns/day) (hour/ns) -68: Performance: 13.333 1.800 +68: Performance: 469.343 0.051 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170869,13 +170398,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.102 0.051 199.6 +68: Time: 0.004 0.002 189.8 68: (ns/day) (hour/ns) -68: Performance: 15.229 1.576 +68: Performance: 412.795 0.058 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170890,19 +170416,16 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.099 0.050 199.6 +68: Time: 0.004 0.002 190.0 68: (ns/day) (hour/ns) -68: Performance: 15.685 1.530 +68: Performance: 414.158 0.058 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (268 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (74 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -67109124 +68: Setting the AWH bias MC random seed to -724145591 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170933,7 +170456,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 1923864063 +68: Setting the AWH bias MC random seed to -10993733 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -171017,9 +170540,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.215 0.108 199.8 +68: Time: 0.005 0.003 193.2 68: (ns/day) (hour/ns) -68: Performance: 13.644 1.759 +68: Performance: 546.782 0.044 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171035,9 +170558,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.121 0.061 199.7 +68: Time: 0.003 0.002 189.7 68: (ns/day) (hour/ns) -68: Performance: 12.811 1.873 +68: Performance: 480.621 0.050 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171052,18 +170575,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.117 0.058 199.7 +68: Time: 0.003 0.002 190.5 68: (ns/day) (hour/ns) -68: Performance: 13.304 1.804 +68: Performance: 486.427 0.049 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (275 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (543 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (120 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -171160,9 +170680,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.251 0.125 199.9 +68: Time: 0.007 0.004 197.6 68: (ns/day) (hour/ns) -68: Performance: 11.706 2.050 +68: Performance: 403.471 0.059 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171178,9 +170698,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.137 0.068 199.9 +68: Time: 0.005 0.003 196.6 68: (ns/day) (hour/ns) -68: Performance: 11.361 2.112 +68: Performance: 309.792 0.077 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171195,18 +170715,15 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.131 0.065 199.7 +68: Time: 0.005 0.003 191.6 68: (ns/day) (hour/ns) -68: Performance: 11.883 2.020 +68: Performance: 305.154 0.079 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (309 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (309 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (46 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (46 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -171237,7 +170754,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -34883 +68: Setting the LD random seed to -1679302993 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171263,15 +170780,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.2 +68: Time: 0.001 0.001 186.2 68: (ns/day) (hour/ns) -68: Performance: 11.336 2.117 +68: Performance: 331.402 0.072 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (5 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -171300,7 +170814,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -434177828 +68: Setting the LD random seed to -287578149 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171326,15 +170840,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.5 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 8.840 2.715 +68: Performance: 253.418 0.095 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -171369,7 +170880,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -8423681 +68: Setting the LD random seed to -129 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171395,21 +170906,18 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.019 199.3 +68: Time: 0.001 0.001 186.2 68: (ns/day) (hour/ns) -68: Performance: 8.918 2.691 +68: Performance: 321.551 0.075 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (31 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (86 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (16129 ms total) +68: [==========] 76 tests from 13 test suites ran. (1651 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 16.15 sec +68/92 Test #68: MdrunIOTests .............................. Passed 1.68 sec test 69 Start 69: MdrunTestsOneRank @@ -171460,7 +170968,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -134219831 +69: Setting the LD random seed to 2138947291 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171504,13 +171012,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 30 % of the run time was spent in pair search, +69: NOTE: 38 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.541 0.270 199.9 +69: Time: 0.399 0.199 199.9 69: (ns/day) (hour/ns) -69: Performance: 4.794 5.007 +69: Performance: 6.500 3.692 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -171535,15 +171043,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.587 0.294 199.9 +69: Time: 0.240 0.120 199.9 69: (ns/day) (hour/ns) -69: Performance: 4.414 5.437 -69: [ OK ] CompelTest.SwapCanRun (946 ms) -69: [----------] 1 test from CompelTest (946 ms total) +69: Performance: 10.806 2.221 +69: [ OK ] CompelTest.SwapCanRun (666 ms) +69: [----------] 1 test from CompelTest (666 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171585,14 +171093,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 51 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 199.2 +69: Time: 0.000 0.000 185.4 69: (ns/day) (hour/ns) -69: Performance: 14.904 1.610 -69: Setting the LD random seed to -841123331 +69: Performance: 480.621 0.050 +69: Setting the LD random seed to 1946007422 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171601,7 +171109,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (19 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -171641,11 +171149,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: +69: NOTE: 20 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.078 0.039 199.8 +69: Time: 0.000 0.000 185.4 69: (ns/day) (hour/ns) -69: Performance: 2.211 10.856 -69: Setting the LD random seed to 1006632447 +69: Performance: 482.540 0.050 +69: Setting the LD random seed to -1343294473 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171654,7 +171165,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (56 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171694,14 +171205,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.6 +69: Time: 0.000 0.000 185.6 69: (ns/day) (hour/ns) -69: Performance: 473.710 0.051 -69: Setting the LD random seed to 1576201106 +69: Performance: 484.476 0.050 +69: Setting the LD random seed to -822084709 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171710,7 +171221,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -171750,14 +171261,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.9 +69: Time: 0.000 0.000 185.8 69: (ns/day) (hour/ns) -69: Performance: 396.052 0.061 -69: Setting the LD random seed to -1250231110 +69: Performance: 468.201 0.051 +69: Setting the LD random seed to -9478173 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171766,7 +171277,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (15 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -171806,14 +171317,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 183.5 +69: Time: 0.000 0.000 186.5 69: (ns/day) (hour/ns) -69: Performance: 285.120 0.084 -69: Setting the LD random seed to -142632961 +69: Performance: 481.259 0.050 +69: Setting the LD random seed to -17899524 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171822,7 +171333,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (24 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -171862,14 +171373,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 54 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 199.2 +69: Time: 0.000 0.000 186.0 69: (ns/day) (hour/ns) -69: Performance: 14.482 1.657 -69: Setting the LD random seed to -604537161 +69: Performance: 519.180 0.046 +69: Setting the LD random seed to -1242659082 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171878,8 +171389,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (26 ms) -69: [----------] 6 tests from BondedInteractionsTest (146 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +69: [----------] 6 tests from BondedInteractionsTest (24 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171914,26 +171425,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 39 % of the run time was spent in pair search, +69: NOTE: 26 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.007 198.7 +69: Time: 0.000 0.000 161.9 69: (ns/day) (hour/ns) -69: Performance: 23.255 1.032 +69: Performance: 1161.500 0.021 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -809607205 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -20996097 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to 1977581359 +69: Setting gen_seed to -143267895 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (21 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171961,7 +171472,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -672680369 +69: Setting the LD random seed to -272646741 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171982,12 +171493,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.534 0.267 200.0 +69: Time: 0.112 0.056 199.8 69: (ns/day) (hour/ns) -69: Performance: 13.585 1.767 +69: Performance: 64.813 0.370 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (770 ms) -69: [----------] 2 tests from BoxDeformationTest (800 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (319 ms) +69: [----------] 2 tests from BoxDeformationTest (323 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -172036,7 +171547,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to 497481195 +69: Setting the LD random seed to -924193171 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -172075,13 +171586,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.728 0.364 200.0 +69: Time: 0.455 0.228 199.9 69: (ns/day) (hour/ns) -69: Performance: 5.223 4.595 +69: Performance: 8.352 2.874 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (745 ms) -69: [----------] 1 test from PositionRestraintCommTest (745 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (540 ms) +69: [----------] 1 test from PositionRestraintCommTest (540 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -172119,7 +171633,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -143788039 +69: Setting the LD random seed to -67775539 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172141,14 +171655,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in domain decomposition, -69: 5 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.108 0.054 199.8 +69: Time: 0.005 0.003 196.2 69: (ns/day) (hour/ns) -69: Performance: 7.978 3.008 +69: Performance: 159.068 0.151 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172183,7 +171693,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -273156227 +69: Setting the LD random seed to -4350273 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172205,14 +171715,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 15 % of the run time was spent in domain decomposition, -69: 5 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.098 0.049 199.7 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 8.790 2.730 +69: Performance: 202.248 0.119 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -172220,7 +171726,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (161 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (32 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -172256,7 +171762,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1342948609 +69: Setting the LD random seed to -814582111 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172278,14 +171784,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in domain decomposition, -69: 4 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.115 0.058 199.8 +69: Time: 0.006 0.003 196.7 69: (ns/day) (hour/ns) -69: Performance: 7.485 3.206 +69: Performance: 149.438 0.161 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172322,7 +171824,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -18949250 +69: Setting the LD random seed to 2146107191 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172345,17 +171847,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.005 197.4 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 80.570 0.298 +69: Performance: 189.533 0.127 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (116 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (278 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (29 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (62 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -172386,7 +171888,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -2424966 +69: Setting the LD random seed to -16784424 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172402,13 +171904,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.045 0.023 199.4 +69: Time: 0.001 0.001 187.0 69: (ns/day) (hour/ns) -69: Performance: 19.161 1.253 +69: Performance: 694.496 0.035 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172438,7 +171937,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -610314954 +69: Setting the LD random seed to -7774453 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172454,21 +171953,18 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 11 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.5 +69: Time: 0.001 0.001 188.0 69: (ns/day) (hour/ns) -69: Performance: 16.541 1.451 +69: Performance: 678.629 0.035 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (71 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (71 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172546,16 +172042,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.094 0.047 199.7 +69: Time: 0.002 0.001 191.8 69: (ns/day) (hour/ns) -69: Performance: 16.487 1.456 +69: Performance: 823.401 0.029 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (65 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -172630,16 +172123,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.095 0.048 199.7 +69: Time: 0.002 0.001 191.4 69: (ns/day) (hour/ns) -69: Performance: 16.266 1.475 +69: Performance: 810.308 0.030 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (66 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -172715,16 +172205,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.094 0.047 199.7 +69: Time: 0.002 0.001 191.5 69: (ns/day) (hour/ns) -69: Performance: 16.596 1.446 +69: Performance: 820.294 0.029 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (65 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172801,12 +172288,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.122 0.061 199.8 +69: Time: 0.002 0.001 192.1 69: (ns/day) (hour/ns) -69: Performance: 12.780 1.878 +69: Performance: 778.399 0.031 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (79 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -172882,12 +172369,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.124 0.062 199.8 +69: Time: 0.002 0.001 191.9 69: (ns/day) (hour/ns) -69: Performance: 12.513 1.918 +69: Performance: 751.322 0.032 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (80 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172963,12 +172450,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.115 0.057 199.8 +69: Time: 0.002 0.001 187.6 69: (ns/day) (hour/ns) -69: Performance: 13.542 1.772 +69: Performance: 735.896 0.033 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (78 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -173040,12 +172527,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.114 0.057 199.8 +69: Time: 0.002 0.001 192.3 69: (ns/day) (hour/ns) -69: Performance: 13.628 1.761 +69: Performance: 765.968 0.031 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (78 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -173117,12 +172604,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.180 0.090 199.9 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 8.618 2.785 +69: Performance: 753.405 0.032 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (112 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -173192,12 +172679,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.089 0.044 199.7 +69: Time: 0.002 0.001 186.1 69: (ns/day) (hour/ns) -69: Performance: 17.512 1.371 +69: Performance: 805.903 0.030 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (79 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -173267,12 +172754,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.091 0.046 199.7 +69: Time: 0.002 0.001 191.6 69: (ns/day) (hour/ns) -69: Performance: 17.034 1.409 +69: Performance: 771.950 0.031 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (80 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -173342,13 +172829,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.088 0.044 199.7 +69: Time: 0.002 0.001 191.5 69: (ns/day) (hour/ns) -69: Performance: 17.654 1.359 +69: Performance: 831.377 0.029 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (80 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (867 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (179 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -173394,7 +172881,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1526183825 +69: Setting gen_seed to 1856763880 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173402,15 +172889,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 17 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.069 0.035 199.7 +69: Time: 0.001 0.001 188.0 69: (ns/day) (hour/ns) -69: Performance: 44.888 0.535 +69: Performance: 2639.814 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (42 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -173453,7 +172937,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -672867 +69: Setting gen_seed to 2130116062 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173461,15 +172945,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 17 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.069 0.034 199.7 +69: Time: 0.001 0.001 188.4 69: (ns/day) (hour/ns) -69: Performance: 45.246 0.530 +69: Performance: 2715.646 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (41 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -173513,7 +172994,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -877038613 +69: Setting gen_seed to -522715649 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173521,15 +173002,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.090 0.045 199.7 +69: Time: 0.001 0.001 189.9 69: (ns/day) (hour/ns) -69: Performance: 34.613 0.693 +69: Performance: 2436.676 0.010 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (52 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -173572,7 +173050,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1663048394 +69: Setting gen_seed to 243267567 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173580,23 +173058,20 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.090 0.045 199.7 +69: Time: 0.001 0.001 189.8 69: (ns/day) (hour/ns) -69: Performance: 34.576 0.694 +69: Performance: 2417.710 0.010 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (52 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (188 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (4113 ms total) +69: [==========] 29 tests from 8 test suites ran. (1889 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 4.13 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 1.92 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173647,7 +173122,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1612275145 +70: Setting the LD random seed to -538968225 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173694,19 +173169,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.3%. -70: The balanceable part of the MD step is 29%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.0%. +70: Average load imbalance: 8.7%. +70: The balanceable part of the MD step is 26%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.2%. 70: 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 23 % of the run time was spent in pair search, +70: NOTE: 5 % of the run time was spent in domain decomposition, +70: 31 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.023 0.256 399.8 +70: Time: 0.708 0.177 399.8 70: (ns/day) (hour/ns) -70: Performance: 5.063 4.740 +70: Performance: 7.321 3.278 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -173731,15 +173206,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.922 0.231 399.8 +70: Time: 0.556 0.139 399.7 70: (ns/day) (hour/ns) -70: Performance: 5.620 4.270 -70: [ OK ] CompelTest.SwapCanRun (1234 ms) -70: [----------] 1 test from CompelTest (1234 ms total) +70: Performance: 9.315 2.577 +70: [ OK ] CompelTest.SwapCanRun (684 ms) +70: [----------] 1 test from CompelTest (684 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173781,18 +173256,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 84 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.644 0.435 377.9 +70: Time: 0.001 0.000 377.7 70: (ns/day) (hour/ns) -70: Performance: 0.199 120.863 -70: Setting the LD random seed to -792083 +70: Performance: 264.131 0.091 +70: Setting the LD random seed to -453002317 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173801,7 +173273,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (1612 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -173841,15 +173313,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 46 % of the run time was spent in domain decomposition, -70: 32 % of the run time was spent in pair search, +70: NOTE: 34 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.016 399.4 +70: Time: 0.002 0.000 379.9 70: (ns/day) (hour/ns) -70: Performance: 5.456 4.399 -70: Setting the LD random seed to -20501 +70: Performance: 215.643 0.111 +70: Setting the LD random seed to -939548693 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173858,7 +173330,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (669 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173898,15 +173370,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 84 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.992 0.260 381.7 +70: Time: 0.001 0.000 376.8 70: (ns/day) (hour/ns) -70: Performance: 0.332 72.214 -70: Setting the LD random seed to 2147418109 +70: Performance: 276.526 0.087 +70: Setting the LD random seed to -11290637 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173915,7 +173387,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (1227 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173955,15 +173427,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 46 % of the run time was spent in domain decomposition, -70: 33 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.098 0.024 399.6 +70: Time: 0.004 0.001 391.3 70: (ns/day) (hour/ns) -70: Performance: 3.536 6.788 -70: Setting the LD random seed to -304104491 +70: Performance: 88.280 0.272 +70: Setting the LD random seed to -1082152413 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173972,7 +173444,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (119 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -174012,15 +173484,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 71 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.219 0.055 399.8 +70: Time: 0.001 0.000 377.3 70: (ns/day) (hour/ns) -70: Performance: 1.574 15.247 -70: Setting the LD random seed to -675454993 +70: Performance: 285.457 0.084 +70: Setting the LD random seed to -1545863298 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174029,7 +173501,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (127 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -174069,15 +173541,18 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 58 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 7 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.286 0.071 399.9 +70: Time: 0.001 0.000 378.0 70: (ns/day) (hour/ns) -70: Performance: 1.208 19.860 -70: Setting the LD random seed to -19268121 +70: Performance: 281.248 0.085 +70: Setting the LD random seed to -545638866 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174086,8 +173561,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (183 ms) -70: [----------] 6 tests from BondedInteractionsTest (3939 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) +70: [----------] 6 tests from BondedInteractionsTest (38 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -174122,27 +173597,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 77 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 20 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.272 0.068 398.4 +70: Time: 0.001 0.000 323.8 70: (ns/day) (hour/ns) -70: Performance: 2.529 9.491 +70: Performance: 724.414 0.033 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -134348811 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -272106529 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -142084365 +70: Setting gen_seed to -354632481 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (227 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -174170,7 +173645,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -585213955 +70: Setting the LD random seed to -76716545 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174192,23 +173667,19 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 16.7%. -70: The balanceable part of the MD step is 14%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.3%. -70: +70: DLB was off during the run due to low measured imbalance. +70: Average load imbalance: 0.6%. +70: The balanceable part of the MD step is 67%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.4%. 70: -70: NOTE: 11 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 4.317 1.079 400.0 +70: Time: 0.131 0.033 399.3 70: (ns/day) (hour/ns) -70: Performance: 3.362 7.139 +70: Performance: 110.837 0.217 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2556 ms) -70: [----------] 2 tests from BoxDeformationTest (2784 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (302 ms) +70: [----------] 2 tests from BoxDeformationTest (308 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -174257,7 +173728,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to 1996471157 +70: Setting the LD random seed to -525845 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174296,16 +173767,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 5 % of the run time was spent communicating energies, +70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.552 0.388 399.9 +70: Time: 0.795 0.199 399.8 70: (ns/day) (hour/ns) -70: Performance: 4.897 4.901 +70: Performance: 9.561 2.510 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1337 ms) -70: [----------] 1 test from PositionRestraintCommTest (1337 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (535 ms) +70: [----------] 1 test from PositionRestraintCommTest (535 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -174343,7 +173814,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1359482882 +70: Setting the LD random seed to -578855573 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174365,14 +173836,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 8 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.921 0.230 399.9 +70: Time: 0.012 0.003 391.7 70: (ns/day) (hour/ns) -70: Performance: 1.875 12.799 +70: Performance: 141.596 0.169 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174407,7 +173877,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -193265737 +70: Setting the LD random seed to 805010425 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174429,14 +173899,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 12 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.321 0.080 399.5 +70: Time: 0.009 0.002 388.7 70: (ns/day) (hour/ns) -70: Performance: 5.381 4.460 +70: Performance: 195.832 0.123 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -174444,7 +173913,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (741 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (48 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -174480,7 +173949,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -70254607 +70: Setting the LD random seed to -419629179 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174502,14 +173971,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 8 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.455 0.114 399.8 +70: Time: 0.011 0.003 391.6 70: (ns/day) (hour/ns) -70: Performance: 3.796 6.323 +70: Performance: 154.992 0.155 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174546,7 +174014,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -107745300 +70: Setting the LD random seed to -1073791565 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174568,22 +174036,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 12 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.363 0.091 399.7 +70: Time: 0.009 0.002 388.9 70: (ns/day) (hour/ns) -70: Performance: 4.755 5.048 +70: Performance: 189.246 0.127 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (565 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1306 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (42 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (90 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174614,7 +174081,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -139725154 +70: Setting the LD random seed to -52237937 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174630,14 +174097,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 25 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.155 0.039 399.2 +70: Time: 0.003 0.001 375.5 70: (ns/day) (hour/ns) -70: Performance: 11.133 2.156 +70: Performance: 554.110 0.043 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174667,7 +174133,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 1610528989 +70: Setting the LD random seed to -1409549571 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174683,22 +174149,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 26 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.154 0.039 399.1 +70: Time: 0.003 0.001 377.3 70: (ns/day) (hour/ns) -70: Performance: 11.212 2.140 +70: Performance: 517.919 0.046 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (129 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (129 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (13 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (13 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174779,22 +174244,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 6.1%. -70: The balanceable part of the MD step is 33%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.0%. +70: Average load imbalance: 33.1%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 13.1%. 70: +70: NOTE: 13.1 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 17 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 16 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.583 0.146 399.8 +70: Time: 0.006 0.001 386.2 70: (ns/day) (hour/ns) -70: Performance: 5.329 4.503 +70: Performance: 526.132 0.046 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (766 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (12 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174872,22 +174346,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.8%. -70: The balanceable part of the MD step is 54%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.0%. +70: Average load imbalance: 33.1%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 13.8%. 70: +70: NOTE: 13.8 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 16 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.426 0.107 399.3 +70: Time: 0.005 0.001 385.1 70: (ns/day) (hour/ns) -70: Performance: 7.289 3.293 +70: Performance: 565.936 0.042 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (198 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (12 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174966,28 +174449,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.3%. -70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.4%. +70: Average load imbalance: 37.1%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 15.4%. 70: -70: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +70: NOTE: 15.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 10 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 15 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.570 0.148 384.9 +70: Time: 0.006 0.001 385.9 70: (ns/day) (hour/ns) -70: Performance: 5.255 4.567 +70: Performance: 537.446 0.045 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (241 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (12 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -175066,22 +174552,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.8%. -70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.8%. +70: Average load imbalance: 26.8%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 12.2%. 70: +70: NOTE: 12.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 29 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 16 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.928 0.232 399.9 +70: Time: 0.006 0.002 387.3 70: (ns/day) (hour/ns) -70: Performance: 3.351 7.162 +70: Performance: 513.580 0.047 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (392 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (12 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -175159,25 +174654,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 9.1%. +70: Average load imbalance: 26.4%. 70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.3%. +70: Part of the total run time spent waiting due to load imbalance: 12.3%. 70: +70: NOTE: 12.3 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 8 % of the run time was spent communicating energies, +70: NOTE: 17 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.944 0.236 399.8 +70: Time: 0.006 0.002 386.0 70: (ns/day) (hour/ns) -70: Performance: 3.295 7.284 +70: Performance: 473.985 0.051 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (373 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -175252,20 +174753,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 1 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 8 % of the run time was spent communicating energies, +70: NOTE: 15 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.921 0.230 399.9 +70: Time: 0.005 0.001 380.4 70: (ns/day) (hour/ns) -70: Performance: 3.376 7.108 +70: Performance: 550.648 0.044 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (365 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -175336,17 +174833,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 15 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.508 0.127 398.7 +70: Time: 0.005 0.001 386.2 70: (ns/day) (hour/ns) -70: Performance: 6.100 3.934 +70: Performance: 575.777 0.042 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (241 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -175417,13 +174913,16 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 15 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.700 0.183 382.7 +70: Time: 0.005 0.001 386.1 70: (ns/day) (hour/ns) -70: Performance: 4.250 5.646 +70: Performance: 560.105 0.043 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (278 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175496,12 +174995,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.884 0.223 396.3 +70: Time: 0.005 0.001 384.3 70: (ns/day) (hour/ns) -70: Performance: 3.488 6.880 +70: Performance: 647.828 0.037 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (387 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (63 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175570,17 +175069,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 18 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.554 0.139 399.2 +70: Time: 0.005 0.001 383.6 70: (ns/day) (hour/ns) -70: Performance: 5.602 4.284 +70: Performance: 647.764 0.037 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (271 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (64 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175649,18 +175147,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 18 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.357 0.089 399.1 +70: Time: 0.005 0.001 382.9 70: (ns/day) (hour/ns) -70: Performance: 8.692 2.761 +70: Performance: 638.757 0.038 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (183 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (3702 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (63 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (317 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175706,7 +175203,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -278006145 +70: Setting gen_seed to 2113785723 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175717,27 +175214,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.7%. -70: The balanceable part of the MD step is 56%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.0%. +70: Average load imbalance: 8.9%. +70: The balanceable part of the MD step is 39%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.5%. 70: -70: NOTE: 6.0 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 20 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.322 0.081 399.7 +70: Time: 0.004 0.001 382.2 70: (ns/day) (hour/ns) -70: Performance: 19.311 1.243 +70: Performance: 1667.429 0.014 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (112 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (6 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175780,7 +175274,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1134077442 +70: Setting gen_seed to 2009000906 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175791,27 +175285,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.3%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.1%. +70: Average load imbalance: 9.4%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.9%. 70: -70: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, +70: NOTE: 14 % of the run time was spent in domain decomposition, 70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 20 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.396 0.099 399.7 +70: Time: 0.003 0.001 381.1 70: (ns/day) (hour/ns) -70: Performance: 15.683 1.530 +70: Performance: 1698.030 0.014 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (260 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175855,7 +175346,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -202441529 +70: Setting gen_seed to -19993 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175866,21 +175357,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 8.5%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.2%. +70: Average load imbalance: 6.3%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.0%. 70: 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 10 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 20 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.479 0.120 399.8 +70: Time: 0.004 0.001 382.3 70: (ns/day) (hour/ns) -70: Performance: 12.986 1.848 +70: Performance: 1597.987 0.015 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (219 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175923,7 +175417,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -674058375 +70: Setting gen_seed to -839689238 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175934,32 +175428,32 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.5%. -70: The balanceable part of the MD step is 35%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.2%. +70: Average load imbalance: 6.4%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.0%. 70: 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 1 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 25 % of the run time was spent communicating energies, +70: NOTE: 20 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.832 0.730 387.9 +70: Time: 0.004 0.001 383.0 70: (ns/day) (hour/ns) -70: Performance: 2.130 11.267 +70: Performance: 1570.289 0.015 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (1787 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2380 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (23 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (16874 ms total) +70: [==========] 29 tests from 8 test suites ran. (2069 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 16.89 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.09 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -176001,7 +175495,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -294207526 +71: Setting the LD random seed to -1078003861 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -176036,11 +175530,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 2.992 1.496 200.0 +71: Time: 0.022 0.011 199.0 71: (ns/day) (hour/ns) -71: Performance: 23.218 1.034 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (1549 ms) -71: [----------] 1 test from DispersionCorrectionTest (1549 ms total) +71: Performance: 3138.639 0.008 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (59 ms) +71: [----------] 1 test from DispersionCorrectionTest (59 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -176069,7 +175563,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -335627417 +71: Setting the LD random seed to 1441987965 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -176098,11 +175592,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.114 0.057 199.8 +71: Time: 0.010 0.005 198.0 71: (ns/day) (hour/ns) -71: Performance: 33.213 0.723 -71: [ OK ] OriresTest.OriresCanRun (375 ms) -71: [----------] 1 test from OriresTest (375 ms total) +71: Performance: 389.018 0.062 +71: [ OK ] OriresTest.OriresCanRun (305 ms) +71: [----------] 1 test from OriresTest (305 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -176134,7 +175628,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -9274761 +71: Setting the LD random seed to -4751565 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176155,13 +175649,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.433 0.217 199.9 +71: Time: 0.029 0.014 199.3 71: (ns/day) (hour/ns) -71: Performance: 20.932 1.147 +71: Performance: 313.924 0.076 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (242 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (28 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -176205,7 +175699,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 1996421609 +71: Setting the LD random seed to -276825379 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176224,18 +175718,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.420 0.210 199.9 +71: Time: 0.014 0.007 198.9 71: (ns/day) (hour/ns) -71: Performance: 21.609 1.111 +71: Performance: 645.672 0.037 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (231 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (474 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (14 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (43 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (2421 ms total) +71: [==========] 5 tests from 3 test suites ran. (439 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 2.44 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 0.46 sec test 72 Start 72: Minimize1RankTests @@ -176306,7 +175800,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (323 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (250 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176371,7 +175865,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (551 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (255 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176436,7 +175930,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (116 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (56 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176508,7 +176002,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (166 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176589,7 +176083,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (107 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176677,8 +176171,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (113 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1378 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (638 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176730,7 +176224,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (10 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176783,7 +176277,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (14 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176846,7 +176340,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (14 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176909,7 +176403,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (89 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (56 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176975,7 +176469,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (96 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177056,13 +176550,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (90 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (316 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (56 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (182 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (1713 ms total) +72: [==========] 12 tests from 2 test suites ran. (834 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 1.73 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.85 sec test 73 Start 73: Minimize2RankTests @@ -177133,7 +176627,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (423 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (287 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177198,7 +176692,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (410 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (257 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177263,7 +176757,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (836 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (61 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177335,7 +176829,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (332 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (114 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177416,7 +176910,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (202 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (12 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177504,8 +176998,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (2520 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (4726 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (15 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (747 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177557,7 +177051,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (165 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177610,7 +177104,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (175 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177708,7 +177202,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (389 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (66 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177774,7 +177268,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (485 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177819,13 +177313,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1273 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (193 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (6019 ms total) +73: [==========] 12 tests from 2 test suites ran. (963 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 6.03 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.99 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177846,9 +177340,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 0.237 0.2368 4.4748 2.6594 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms) -74: [----------] 1 test from NonbondedBenchTest (26 ms total) +74: Ewald all geom. 4xM 0.452 0.4519 2.3450 1.3936 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (60 ms) +74: [----------] 1 test from NonbondedBenchTest (60 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -177922,7 +177416,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (280 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (8 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -178003,7 +177497,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (6312 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (806 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -178075,7 +177569,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (416 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (271 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -178152,7 +177646,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (329 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (262 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -178220,8 +177714,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (35 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (7374 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (5 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1354 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -178273,13 +177767,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 16 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.073 0.037 199.8 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 40.151 0.598 +74: Performance: 1774.365 0.014 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178295,18 +177786,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 63 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.048 0.024 199.8 +74: Time: 0.001 0.000 192.1 74: (ns/day) (hour/ns) -74: Performance: 61.760 0.389 +74: Performance: 4002.985 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (71 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -178356,13 +177847,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 12 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.143 0.071 199.9 +74: Time: 0.002 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 20.599 1.165 +74: Performance: 1492.754 0.016 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178377,18 +177865,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 62 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.047 0.024 199.8 +74: Time: 0.001 0.000 191.8 74: (ns/day) (hour/ns) -74: Performance: 62.080 0.387 +74: Performance: 4031.802 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (104 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -178433,9 +177921,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.116 0.058 199.8 +74: Time: 0.001 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 25.267 0.950 +74: Performance: 1975.182 0.012 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: @@ -178451,18 +177939,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 57 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.051 0.025 199.8 +74: Time: 0.001 0.000 193.1 74: (ns/day) (hour/ns) -74: Performance: 57.708 0.416 +74: Performance: 3931.457 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (96 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -178509,9 +177997,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.116 0.058 199.8 +74: Time: 0.002 0.001 194.5 74: (ns/day) (hour/ns) -74: Performance: 25.259 0.950 +74: Performance: 1376.361 0.017 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: @@ -178527,18 +178015,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.051 0.026 199.8 +74: Time: 0.001 0.000 192.5 74: (ns/day) (hour/ns) -74: Performance: 57.265 0.419 +74: Performance: 3969.455 0.006 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (96 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -178597,13 +178085,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 12 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.144 0.072 199.8 +74: Time: 0.008 0.004 197.4 74: (ns/day) (hour/ns) -74: Performance: 20.447 1.174 +74: Performance: 379.347 0.063 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178618,18 +178103,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 62 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.047 0.024 199.7 +74: Time: 0.001 0.000 191.8 74: (ns/day) (hour/ns) -74: Performance: 62.117 0.386 +74: Performance: 3548.729 0.007 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (374 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (263 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178688,13 +178173,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 10 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.171 0.085 199.9 +74: Time: 0.005 0.003 197.4 74: (ns/day) (hour/ns) -74: Performance: 17.207 1.395 +74: Performance: 586.053 0.041 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178709,18 +178191,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 61 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.048 0.024 199.7 +74: Time: 0.001 0.000 192.4 74: (ns/day) (hour/ns) -74: Performance: 61.554 0.390 +74: Performance: 3346.330 0.007 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (398 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (269 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178774,9 +178256,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.135 0.068 199.8 +74: Time: 0.004 0.002 196.3 74: (ns/day) (hour/ns) -74: Performance: 21.726 1.105 +74: Performance: 705.762 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: @@ -178792,18 +178274,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.051 0.026 199.8 +74: Time: 0.001 0.000 192.7 74: (ns/day) (hour/ns) -74: Performance: 57.044 0.421 +74: Performance: 3328.252 0.007 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (382 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (266 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178859,9 +178341,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.163 0.081 199.9 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 18.061 1.329 +74: Performance: 1458.129 0.016 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: @@ -178877,18 +178359,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 57 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.052 0.026 199.8 +74: Time: 0.001 0.000 192.7 74: (ns/day) (hour/ns) -74: Performance: 56.807 0.422 +74: Performance: 3317.498 0.007 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (387 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (264 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178973,9 +178455,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.417 0.209 199.9 +74: Time: 0.004 0.002 195.6 74: (ns/day) (hour/ns) -74: Performance: 7.044 3.407 +74: Performance: 736.649 0.033 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178992,18 +178474,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 50 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.066 0.033 199.8 +74: Time: 0.001 0.001 194.1 74: (ns/day) (hour/ns) -74: Performance: 44.427 0.540 +74: Performance: 2042.637 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (282 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -179088,9 +178570,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.499 0.249 200.0 +74: Time: 0.004 0.002 195.8 74: (ns/day) (hour/ns) -74: Performance: 5.889 4.075 +74: Performance: 677.584 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -179107,18 +178589,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 49 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.067 0.034 199.8 +74: Time: 0.001 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 43.642 0.550 +74: Performance: 2041.960 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (318 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -179196,9 +178678,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.410 0.205 199.9 +74: Time: 0.004 0.002 195.7 74: (ns/day) (hour/ns) -74: Performance: 7.169 3.348 +74: Performance: 727.515 0.033 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: @@ -179216,18 +178698,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 47 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.071 0.035 199.8 +74: Time: 0.002 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 41.430 0.579 +74: Performance: 1822.661 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (334 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (73 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -179307,9 +178789,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.075 0.037 199.7 +74: Time: 0.005 0.003 196.8 74: (ns/day) (hour/ns) -74: Performance: 39.310 0.611 +74: Performance: 564.312 0.043 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: @@ -179327,19 +178809,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 46 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.071 0.035 199.8 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 41.528 0.578 +74: Performance: 1841.732 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (136 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2985 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (38 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1234 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -179407,13 +178889,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.187 0.093 199.8 +74: Time: 0.004 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 15.730 1.526 +74: Performance: 760.661 0.032 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179428,18 +178907,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 48.578 0.494 +74: Performance: 1565.191 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (150 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -179505,13 +178984,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.183 0.092 199.9 +74: Time: 0.004 0.002 194.5 74: (ns/day) (hour/ns) -74: Performance: 16.017 1.498 +74: Performance: 774.625 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179526,18 +179002,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 49.135 0.488 +74: Performance: 1620.356 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (163 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -179603,13 +179079,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.182 0.091 199.9 +74: Time: 0.004 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 16.088 1.492 +74: Performance: 782.994 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179624,18 +179097,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 49.129 0.489 +74: Performance: 1619.504 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (144 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -179701,13 +179174,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.181 0.091 199.9 +74: Time: 0.004 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 16.177 1.484 +74: Performance: 786.291 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179722,18 +179192,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.062 0.031 199.7 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 47.647 0.504 +74: Performance: 1611.034 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (145 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -179800,9 +179270,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.201 0.101 199.9 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 14.600 1.644 +74: Performance: 773.167 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179817,18 +179287,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 49.560 0.484 +74: Performance: 1621.636 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (155 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -179894,13 +179364,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.186 0.093 199.8 +74: Time: 0.004 0.002 194.5 74: (ns/day) (hour/ns) -74: Performance: 15.761 1.523 +74: Performance: 773.458 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179915,18 +179382,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 49.072 0.489 +74: Performance: 1598.493 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (147 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -179992,13 +179459,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.184 0.092 199.8 +74: Time: 0.004 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 15.975 1.502 +74: Performance: 786.794 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180013,18 +179477,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 49.106 0.489 +74: Performance: 1611.455 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (148 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -180090,13 +179554,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.181 0.091 199.8 +74: Time: 0.004 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 16.191 1.482 +74: Performance: 779.526 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180111,18 +179572,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.002 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 49.367 0.486 +74: Performance: 1600.986 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (146 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -180188,13 +179649,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.186 0.093 199.8 +74: Time: 0.004 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 15.800 1.519 +74: Performance: 798.522 0.030 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180209,18 +179667,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 48.851 0.491 +74: Performance: 1651.634 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (149 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -180287,9 +179745,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.262 0.131 199.9 +74: Time: 0.004 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 11.189 2.145 +74: Performance: 772.682 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180304,18 +179762,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 60 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.068 0.034 199.7 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 43.261 0.555 +74: Performance: 1611.455 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (201 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -180381,13 +179839,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.188 0.094 199.8 +74: Time: 0.004 0.002 193.4 74: (ns/day) (hour/ns) -74: Performance: 15.618 1.537 +74: Performance: 773.167 0.031 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180402,18 +179857,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 49.137 0.488 +74: Performance: 1645.897 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (152 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -180480,9 +179935,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.233 0.116 199.9 +74: Time: 0.005 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 12.625 1.901 +74: Performance: 611.655 0.039 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180497,18 +179952,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 49.173 0.488 +74: Performance: 1612.299 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (168 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180575,9 +180030,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.235 0.118 199.9 +74: Time: 0.005 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 12.482 1.923 +74: Performance: 609.115 0.039 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180592,18 +180047,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.065 0.033 199.7 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 44.940 0.534 +74: Performance: 1616.954 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (177 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180670,9 +180125,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.238 0.119 199.9 +74: Time: 0.005 0.002 197.2 74: (ns/day) (hour/ns) -74: Performance: 12.361 1.942 +74: Performance: 597.130 0.040 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180687,18 +180142,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 49.022 0.490 +74: Performance: 1527.168 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (170 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180765,9 +180220,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.232 0.116 199.9 +74: Time: 0.005 0.002 197.1 74: (ns/day) (hour/ns) -74: Performance: 12.672 1.894 +74: Performance: 627.607 0.038 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180782,18 +180237,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 49.201 0.488 +74: Performance: 1621.636 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (168 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180860,9 +180315,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.233 0.116 199.9 +74: Time: 0.005 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 12.612 1.903 +74: Performance: 620.340 0.039 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180877,18 +180332,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 56 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.062 0.031 199.7 +74: Time: 0.002 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 47.441 0.506 +74: Performance: 1592.708 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (171 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180955,9 +180410,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.231 0.116 199.9 +74: Time: 0.005 0.002 197.1 74: (ns/day) (hour/ns) -74: Performance: 12.710 1.888 +74: Performance: 629.338 0.038 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180972,18 +180427,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 49.278 0.487 +74: Performance: 1596.836 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (170 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -181050,9 +180505,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.230 0.115 199.9 +74: Time: 0.005 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 12.749 1.883 +74: Performance: 602.444 0.040 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181067,18 +180522,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 49.263 0.487 +74: Performance: 1615.258 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (165 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -181145,9 +180600,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.230 0.115 199.9 +74: Time: 0.005 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 12.766 1.880 +74: Performance: 604.098 0.040 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181162,18 +180617,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.060 0.030 199.7 +74: Time: 0.002 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 49.215 0.488 +74: Performance: 1633.676 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (165 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -181240,9 +180695,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.230 0.115 199.9 +74: Time: 0.005 0.002 196.7 74: (ns/day) (hour/ns) -74: Performance: 12.778 1.878 +74: Performance: 603.506 0.040 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181257,18 +180712,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 55 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.7 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 49.332 0.486 +74: Performance: 1631.081 0.015 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (165 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -181335,9 +180790,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.273 0.137 199.9 +74: Time: 0.005 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 10.750 2.233 +74: Performance: 602.326 0.040 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181352,18 +180807,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.089 0.045 199.8 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 32.885 0.730 +74: Performance: 1526.033 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (202 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -181429,13 +180884,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.327 0.164 199.9 +74: Time: 0.005 0.002 197.2 74: (ns/day) (hour/ns) -74: Performance: 8.971 2.675 +74: Performance: 627.863 0.038 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181450,18 +180902,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 38 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.087 0.043 199.8 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 33.853 0.709 +74: Performance: 1532.105 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (240 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181523,9 +180975,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.294 0.147 199.9 +74: Time: 0.004 0.002 195.5 74: (ns/day) (hour/ns) -74: Performance: 9.987 2.403 +74: Performance: 700.386 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181541,18 +180993,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 46.032 0.521 +74: Performance: 1532.105 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (228 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -181614,9 +181066,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.214 0.107 199.9 +74: Time: 0.004 0.002 195.4 74: (ns/day) (hour/ns) -74: Performance: 13.713 1.750 +74: Performance: 709.337 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181632,18 +181084,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 46.156 0.520 +74: Performance: 1507.732 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (170 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181704,13 +181156,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 10 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.5 +74: Time: 0.004 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 45.548 0.527 +74: Performance: 705.519 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181726,18 +181175,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 48 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.085 0.043 199.8 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 34.555 0.695 +74: Performance: 1508.471 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (111 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181799,9 +181248,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.216 0.108 199.8 +74: Time: 0.004 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 13.593 1.766 +74: Performance: 679.977 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181817,18 +181266,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 46.133 0.520 +74: Performance: 1478.779 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (173 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181890,9 +181339,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.215 0.108 199.9 +74: Time: 0.004 0.002 195.4 74: (ns/day) (hour/ns) -74: Performance: 13.637 1.760 +74: Performance: 691.192 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181908,18 +181357,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 46.061 0.521 +74: Performance: 1449.893 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (171 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181981,9 +181430,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.215 0.108 199.9 +74: Time: 0.004 0.002 195.4 74: (ns/day) (hour/ns) -74: Performance: 13.659 1.757 +74: Performance: 692.824 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181999,18 +181448,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 46.047 0.521 +74: Performance: 1443.776 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (173 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -182072,9 +181521,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.215 0.107 199.9 +74: Time: 0.004 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 13.670 1.756 +74: Performance: 705.035 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182090,18 +181539,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 46.110 0.520 +74: Performance: 1512.544 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (171 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -182163,9 +181612,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.214 0.107 199.9 +74: Time: 0.004 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 13.747 1.746 +74: Performance: 711.549 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182181,18 +181630,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.063 0.032 199.7 +74: Time: 0.002 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 46.398 0.517 +74: Performance: 1505.889 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (170 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -182254,9 +181703,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.216 0.108 199.9 +74: Time: 0.004 0.002 195.4 74: (ns/day) (hour/ns) -74: Performance: 13.621 1.762 +74: Performance: 661.505 0.036 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182272,18 +181721,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 52 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 46.016 0.522 +74: Performance: 1524.899 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (171 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -182345,9 +181794,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.214 0.107 199.9 +74: Time: 0.004 0.002 195.5 74: (ns/day) (hour/ns) -74: Performance: 13.739 1.747 +74: Performance: 682.766 0.035 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182363,18 +181812,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 46.007 0.522 +74: Performance: 1419.819 0.017 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (172 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -182436,9 +181885,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.214 0.107 199.9 +74: Time: 0.004 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 13.750 1.745 +74: Performance: 713.858 0.034 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182454,19 +181903,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 45.482 0.528 +74: Performance: 1531.343 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (172 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5558 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (24 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (632 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182525,12 +181974,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.422 0.211 200.0 +74: Time: 0.003 0.001 195.4 74: (ns/day) (hour/ns) -74: Performance: 20.891 1.149 +74: Performance: 3014.972 0.008 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (223 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (6 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182587,18 +182036,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.633 0.317 200.0 +74: Time: 0.003 0.002 196.8 74: (ns/day) (hour/ns) -74: Performance: 13.916 1.725 +74: Performance: 2519.327 0.010 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (335 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (559 ms total) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (6 ms) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (12 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (16534 ms total) +74: [==========] 53 tests from 5 test suites ran. (3324 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 16.55 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 3.35 sec test 75 Start 75: MdrunTpiTests @@ -182635,7 +182084,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (470 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (294 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182663,7 +182112,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (446 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (254 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182691,13 +182140,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (372 ms) -75: [----------] 3 tests from Simple/TpiTest (1289 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (253 ms) +75: [----------] 3 tests from Simple/TpiTest (802 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (1300 ms total) +75: [==========] 3 tests from 1 test suite ran. (817 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 1.34 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.84 sec test 76 Start 76: MdrunMpiTests @@ -182744,16 +182193,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 45 % of the run time was spent in domain decomposition, -76: 31 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in domain decomposition, +76: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.084 0.021 399.5 +76: Time: 0.002 0.000 375.9 76: (ns/day) (hour/ns) -76: Performance: 4.119 5.827 +76: Performance: 180.024 0.133 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1485318275 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -59786753 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182764,7 +182213,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (103 ms) +76: [ OK ] MimicTest.OneQuantumMol (12 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -182802,16 +182251,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 45 % of the run time was spent in domain decomposition, -76: 27 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.123 0.031 399.7 +76: Time: 0.002 0.000 374.4 76: (ns/day) (hour/ns) -76: Performance: 2.815 8.525 +76: Performance: 193.428 0.124 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -805840929 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -36898850 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182822,7 +182271,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (98 ms) +76: [ OK ] MimicTest.AllQuantumMol (9 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -182860,16 +182309,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 37 % of the run time was spent in domain decomposition, -76: 38 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in domain decomposition, +76: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.083 0.021 399.5 +76: Time: 0.002 0.000 374.9 76: (ns/day) (hour/ns) -76: Performance: 4.146 5.789 +76: Performance: 183.860 0.131 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 182435775 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -19988579 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182880,7 +182329,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (52 ms) +76: [ OK ] MimicTest.TwoQuantumMol (9 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -182918,16 +182367,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 72 % of the run time was spent in domain decomposition, -76: 16 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.130 0.033 399.7 +76: Time: 0.002 0.001 379.5 76: (ns/day) (hour/ns) -76: Performance: 2.651 9.054 +76: Performance: 165.172 0.145 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -413208579 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1216692305 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182946,8 +182395,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (159 ms) -76: [----------] 4 tests from MimicTest (413 ms total) +76: [ OK ] MimicTest.BondCuts (24 ms) +76: [----------] 4 tests from MimicTest (57 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182990,7 +182439,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -1347682309 +76: Setting the LD random seed to -1142489411 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183001,7 +182450,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -34391321 +76: Setting the LD random seed to 1316440062 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183020,7 +182469,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1224753153 +76: Setting the LD random seed to -8549641 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183037,7 +182486,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -271655945 +76: Setting the LD random seed to 2061432756 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183080,22 +182529,24 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 4.8%. -76: The balanceable part of the MD step is 57%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.7%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 4.3%. +76: The balanceable part of the MD step is 33%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.4%. 76: 76: -76: NOTE: 17 % of the run time was spent in domain decomposition, -76: 8 % of the run time was spent in pair search, +76: NOTE: 11 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: +76: NOTE: 17 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.668 0.167 399.3 +76: Time: 0.008 0.002 387.5 76: (ns/day) (hour/ns) -76: Performance: 10.844 2.213 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (879 ms) +76: Performance: 934.391 0.026 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183126,11 +182577,14 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 19 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.426 0.107 399.7 +76: Time: 0.005 0.001 380.4 76: (ns/day) (hour/ns) -76: Performance: 17.015 1.410 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (754 ms) +76: Performance: 1492.332 0.016 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183163,16 +182617,16 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.8%. -76: The balanceable part of the MD step is 31%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.2%. +76: Average load imbalance: 2.9%. +76: The balanceable part of the MD step is 4%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.964 0.241 399.9 +76: Time: 0.052 0.013 398.6 76: (ns/day) (hour/ns) -76: Performance: 7.523 3.190 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (271 ms) +76: Performance: 139.482 0.172 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -183190,10 +182644,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.845 0.493 374.4 +76: Time: 0.078 0.020 394.9 76: (ns/day) (hour/ns) -76: Performance: 3.682 6.518 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (732 ms) +76: Performance: 91.929 0.261 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (29 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183218,10 +182672,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.807 0.202 399.6 +76: Time: 0.051 0.013 398.3 76: (ns/day) (hour/ns) -76: Performance: 8.983 2.672 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (775 ms) +76: Performance: 141.220 0.170 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (42 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -183240,20 +182694,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 3.196 0.799 400.0 +76: Time: 0.076 0.019 398.0 76: (ns/day) (hour/ns) -76: Performance: 2.271 10.569 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (1276 ms) +76: Performance: 95.387 0.252 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (35 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (4689 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (146 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (5130 ms total) +76: [==========] 16 tests from 2 test suites ran. (244 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -183262,7 +182716,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 5.15 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.27 sec test 77 Start 77: MdrunMultiSimTests @@ -183279,12 +182733,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (10 ms total) +77: [==========] 2 tests from 1 test suite ran. (7 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.04 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.02 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -183299,7 +182753,7 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (6 ms total) +78: [==========] 1 test from 1 test suite ran. (14 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS @@ -183364,7 +182818,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -1078480927 +80: Setting the LD random seed to 1878785982 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183389,7 +182843,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to 2080046079 +80: Setting the LD random seed to -782308610 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183433,11 +182887,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.294 0.147 199.9 +80: Time: 0.047 0.024 199.6 80: (ns/day) (hour/ns) -80: Performance: 12.325 1.947 +80: Performance: 76.779 0.313 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (215 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (37 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -183454,16 +182908,12 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 10 % of the run time was spent in domain decomposition, -80: 3 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.602 0.301 200.0 +80: Time: 0.044 0.022 199.6 80: (ns/day) (hour/ns) -80: Performance: 6.030 3.980 +80: Performance: 81.788 0.293 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (337 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (29 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183505,16 +182955,12 @@ 80: starting mdrun 'spc-and-methanol' 80: 0 steps, 0.0 ps. 80: -80: NOTE: 21 % of the run time was spent in domain decomposition, -80: 7 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.5 +80: Time: 0.009 0.004 196.8 80: (ns/day) (hour/ns) -80: Performance: 2.987 8.034 +80: Performance: 19.275 1.245 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (75 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (23 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183617,16 +183063,12 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 11 % of the run time was spent in domain decomposition, -80: 3 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.438 0.219 200.0 +80: Time: 0.044 0.022 199.6 80: (ns/day) (hour/ns) -80: Performance: 8.277 2.900 +80: Performance: 82.155 0.292 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (248 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (29 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183645,10 +183087,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (877 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (119 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (897 ms total) +80: [==========] 19 tests from 1 test suite ran. (149 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183666,7 +183108,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.93 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.17 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183713,7 +183155,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to 2046393043 +81: Setting the LD random seed to -707788801 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183738,7 +183180,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -168428071 +81: Setting the LD random seed to -1082212357 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183783,19 +183225,21 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 9.1%. -81: The balanceable part of the MD step is 29%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 2.6%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 11.0%. +81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: 81: +81: NOTE: 5 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.222 0.306 399.9 +81: Time: 0.064 0.016 398.7 81: (ns/day) (hour/ns) -81: Performance: 5.936 4.043 +81: Performance: 112.763 0.213 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (383 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (31 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -183814,19 +183258,18 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 9.5%. -81: The balanceable part of the MD step is 31%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 2.9%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 11.8%. +81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.078 0.270 399.9 +81: Time: 0.058 0.015 398.6 81: (ns/day) (hour/ns) -81: Performance: 6.730 3.566 +81: Performance: 123.965 0.194 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (962 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (26 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183871,16 +183314,12 @@ 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: -81: NOTE: 28 % of the run time was spent in domain decomposition, -81: 16 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.099 0.025 398.6 +81: Time: 0.011 0.003 387.9 81: (ns/day) (hour/ns) -81: Performance: 3.468 6.920 +81: Performance: 30.361 0.790 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (63 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (20 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183918,11 +183357,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.625 0.156 399.9 +81: Time: 0.087 0.022 398.2 81: (ns/day) (hour/ns) -81: Performance: 11.617 2.066 +81: Performance: 82.754 0.290 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (186 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (32 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -183940,11 +183379,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.664 0.166 399.8 +81: Time: 0.086 0.022 398.2 81: (ns/day) (hour/ns) -81: Performance: 10.928 2.196 +81: Performance: 84.048 0.286 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (206 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (28 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183987,11 +183426,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.080 0.020 396.8 +81: Time: 0.018 0.005 374.7 81: (ns/day) (hour/ns) -81: Performance: 4.280 5.607 +81: Performance: 17.734 1.353 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (87 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (30 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -184029,24 +183468,17 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 8.9%. -81: The balanceable part of the MD step is 19%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.7%. -81: +81: Average load imbalance: 10.9%. +81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: -81: NOTE: 16 % of the run time was spent in domain decomposition, -81: 2 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: -81: NOTE: 7 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 2.037 0.509 399.9 +81: Time: 0.056 0.014 398.7 81: (ns/day) (hour/ns) -81: Performance: 3.563 6.736 +81: Performance: 128.544 0.187 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (701 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (24 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -184067,10 +183499,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (2592 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (195 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (2607 ms total) +81: [==========] 19 tests from 1 test suite ran. (211 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -184085,7 +183517,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 2.62 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 0.23 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -184142,9 +183574,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 98.1 +82: Time: 0.003 0.003 98.3 82: (ns/day) (hour/ns) -82: Performance: 985.065 0.024 +82: Performance: 433.692 0.055 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184193,7 +183625,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 96.2 82: (ns/day) (hour/ns) -82: Performance: 2487.119 0.010 +82: Performance: 1293.156 0.019 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184255,9 +183687,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.002 98.5 +82: Time: 0.001 0.001 95.5 82: (ns/day) (hour/ns) -82: Performance: 864.645 0.028 +82: Performance: 1670.443 0.014 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184317,7 +183749,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 95.8 82: (ns/day) (hour/ns) -82: Performance: 2704.387 0.009 +82: Performance: 1609.351 0.015 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184375,9 +183807,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.7 +82: Time: 0.001 0.001 96.8 82: (ns/day) (hour/ns) -82: Performance: 2665.770 0.009 +82: Performance: 1261.125 0.019 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184435,18 +183867,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.7 +82: Time: 0.001 0.001 95.6 82: (ns/day) (hour/ns) -82: Performance: 2647.440 0.009 +82: Performance: 1851.696 0.013 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (35 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (35 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (48 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (48 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (42 ms total) +82: [==========] 1 test from 1 test suite ran. (63 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.06 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.08 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -184508,18 +183940,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.8%. -83: The balanceable part of the MD step is 53%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.0%. +83: Average load imbalance: 2.7%. +83: The balanceable part of the MD step is 56%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.5%. 83: 83: -83: NOTE: 40 % of the run time was spent communicating energies, +83: NOTE: 35 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.003 196.2 +83: Time: 0.008 0.004 195.5 83: (ns/day) (hour/ns) -83: Performance: 568.740 0.042 +83: Performance: 359.313 0.067 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184571,18 +184003,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.8%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.9%. +83: Average load imbalance: 1.7%. +83: The balanceable part of the MD step is 36%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: -83: NOTE: 26 % of the run time was spent communicating energies, +83: NOTE: 38 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 191.1 +83: Time: 0.005 0.003 193.2 83: (ns/day) (hour/ns) -83: Performance: 1704.647 0.014 +83: Performance: 572.386 0.042 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184649,22 +184081,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.5%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.1%. +83: Average load imbalance: 1.5%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 11 % of the run time was spent in domain decomposition, +83: NOTE: 13 % of the run time was spent in domain decomposition, 83: 5 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 26 % of the run time was spent communicating energies, +83: NOTE: 25 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.7 +83: Time: 0.003 0.002 190.3 83: (ns/day) (hour/ns) -83: Performance: 1700.882 0.014 +83: Performance: 838.861 0.029 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184726,20 +184158,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 9.6%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 4.0%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 1.5%. +83: The balanceable part of the MD step is 44%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 31 % of the run time was spent communicating energies, +83: NOTE: 29 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.4 +83: Time: 0.003 0.002 190.6 83: (ns/day) (hour/ns) -83: Performance: 1549.640 0.015 +83: Performance: 843.397 0.028 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184802,22 +184233,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.1%. -83: The balanceable part of the MD step is 39%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. -83: +83: Average load imbalance: 1.0%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: -83: NOTE: 14 % of the run time was spent in domain decomposition, -83: 4 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 29 % of the run time was spent communicating energies, +83: NOTE: 27 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.7 +83: Time: 0.003 0.002 164.3 83: (ns/day) (hour/ns) -83: Performance: 1696.666 0.014 +83: Performance: 776.823 0.031 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184880,31 +184307,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.0%. -83: +83: Average load imbalance: 1.1%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: -83: NOTE: 11 % of the run time was spent in domain decomposition, -83: 4 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 30 % of the run time was spent communicating energies, +83: NOTE: 28 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.3 +83: Time: 0.003 0.002 190.6 83: (ns/day) (hour/ns) -83: Performance: 1767.746 0.014 +83: Performance: 947.128 0.025 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1068 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1068 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (71 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (71 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (1075 ms total) +83: [==========] 1 test from 1 test suite ran. (86 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 1.09 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.11 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184961,9 +184384,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.2 +84: Time: 0.003 0.003 98.2 84: (ns/day) (hour/ns) -84: Performance: 953.800 0.025 +84: Performance: 447.522 0.054 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185010,9 +184433,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2418.765 0.010 +84: Performance: 1367.501 0.018 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185069,9 +184492,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2777.545 0.009 +84: Performance: 1806.096 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185129,9 +184552,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 1737.826 0.014 +84: Performance: 1704.175 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185189,9 +184612,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2581.976 0.009 +84: Performance: 1839.532 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185251,10 +184674,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2660.015 0.009 +84: Performance: 2011.951 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (38 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185310,9 +184733,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2027.845 0.012 +84: Performance: 1514.776 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185367,9 +184790,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2125.075 0.011 +84: Performance: 1926.992 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185426,9 +184849,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2528.979 0.009 +84: Performance: 2303.026 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185486,9 +184909,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 94.8 84: (ns/day) (hour/ns) -84: Performance: 2584.142 0.009 +84: Performance: 2128.747 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185545,10 +184968,13 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 36 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2620.414 0.009 +84: Performance: 1462.976 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185606,12 +185032,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2607.107 0.009 +84: Performance: 2367.638 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (27 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (31 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185659,9 +185085,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1992.430 0.012 +84: Performance: 1837.338 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185708,9 +185134,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2250.034 0.011 +84: Performance: 2257.455 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185759,9 +185185,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 94.7 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2815.628 0.009 +84: Performance: 2619.300 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185811,9 +185237,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 2632.732 0.009 +84: Performance: 1504.786 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185863,9 +185289,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2575.499 0.009 +84: Performance: 2467.198 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185915,12 +185341,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 94.9 84: (ns/day) (hour/ns) -84: Performance: 2546.752 0.009 +84: Performance: 2542.548 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185968,9 +185394,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2015.242 0.012 +84: Performance: 1994.365 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186017,9 +185443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2366.728 0.010 +84: Performance: 2338.874 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186068,9 +185494,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.6 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2722.313 0.009 +84: Performance: 2646.303 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186120,9 +185546,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2613.744 0.009 +84: Performance: 2424.476 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186172,9 +185598,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2636.112 0.009 +84: Performance: 2548.860 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186224,12 +185650,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2628.240 0.009 +84: Performance: 2530.018 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186275,7 +185701,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2090.463 0.011 +84: Performance: 2041.284 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186318,9 +185744,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2557.324 0.009 +84: Performance: 2438.873 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186373,9 +185799,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2613.744 0.009 +84: Performance: 2782.563 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186429,9 +185855,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2164.650 0.011 +84: Performance: 2345.999 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186485,9 +185911,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2462.268 0.010 +84: Performance: 1762.184 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186541,9 +185967,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2609.315 0.009 +84: Performance: 2545.700 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (26 ms) @@ -186598,9 +186024,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1607.671 0.015 +84: Performance: 1957.608 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186653,7 +186079,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2220.034 0.011 +84: Performance: 2323.875 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186705,13 +186131,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 29 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 1856.160 0.013 +84: Performance: 2675.030 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186767,7 +186190,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2591.752 0.009 +84: Performance: 2553.085 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186821,9 +186244,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2692.567 0.009 +84: Performance: 2531.057 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186877,12 +186300,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2648.579 0.009 +84: Performance: 2503.289 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186926,9 +186349,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1951.408 0.012 +84: Performance: 1971.390 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186971,9 +186394,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2242.662 0.011 +84: Performance: 2307.338 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187018,9 +186441,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.1 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2903.202 0.008 +84: Performance: 2560.513 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187066,9 +186489,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2649.718 0.009 +84: Performance: 2254.151 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187114,9 +186537,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2604.902 0.009 +84: Performance: 2308.203 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187164,10 +186587,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2598.310 0.009 +84: Performance: 2536.267 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187213,7 +186636,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2033.870 0.012 +84: Performance: 1969.499 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187256,9 +186679,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2416.867 0.010 +84: Performance: 2383.208 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187303,9 +186726,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.3 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2845.540 0.008 +84: Performance: 2597.215 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187351,9 +186774,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2633.858 0.009 +84: Performance: 2169.223 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187401,7 +186824,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2602.701 0.009 +84: Performance: 2461.284 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187447,12 +186870,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2685.525 0.009 +84: Performance: 2422.569 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187501,9 +186924,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2115.589 0.011 +84: Performance: 2068.702 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187551,9 +186974,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2608.211 0.009 +84: Performance: 2246.752 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187611,9 +187034,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.000 95.0 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 3002.239 0.008 +84: Performance: 2703.200 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187672,9 +187095,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2637.240 0.009 +84: Performance: 2600.504 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187733,9 +187156,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 92.0 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2555.203 0.009 +84: Performance: 2576.576 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187794,12 +187217,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 94.9 84: (ns/day) (hour/ns) -84: Performance: 2742.918 0.009 +84: Performance: 2617.075 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187856,9 +187279,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2029.181 0.012 +84: Performance: 2011.294 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187916,7 +187339,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2455.398 0.010 +84: Performance: 2383.208 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187974,9 +187397,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2935.014 0.008 +84: Performance: 2631.608 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188035,9 +187458,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2690.216 0.009 +84: Performance: 2465.224 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188096,9 +187519,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2752.723 0.009 +84: Performance: 2553.085 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188157,12 +187580,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2715.114 0.009 +84: Performance: 2535.224 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188211,9 +187634,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1083.467 0.022 +84: Performance: 1542.462 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188261,9 +187684,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.2 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1074.585 0.022 +84: Performance: 2160.096 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188313,9 +187736,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.2 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2930.825 0.008 +84: Performance: 2686.696 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188366,9 +187789,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2777.545 0.009 +84: Performance: 2476.123 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188419,9 +187842,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2781.306 0.009 +84: Performance: 2560.513 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188472,12 +187895,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2765.078 0.009 +84: Performance: 2506.344 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -188526,9 +187949,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2102.592 0.011 +84: Performance: 2016.561 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188576,9 +187999,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2488.123 0.010 +84: Performance: 2340.651 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188628,9 +188051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.3 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2933.616 0.008 +84: Performance: 2636.112 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188681,9 +188104,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2761.360 0.009 +84: Performance: 2460.301 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188734,9 +188157,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2741.697 0.009 +84: Performance: 2440.806 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188787,12 +188210,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 1345.695 0.018 +84: Performance: 2231.291 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (27 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188836,9 +188259,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 2051.480 0.012 +84: Performance: 2019.205 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188881,9 +188304,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2576.576 0.009 +84: Performance: 2321.249 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188936,9 +188359,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.000 95.7 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2974.695 0.008 +84: Performance: 2707.953 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188992,9 +188415,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2742.918 0.009 +84: Performance: 2494.167 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189048,9 +188471,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2778.797 0.009 +84: Performance: 2441.773 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189104,12 +188527,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.7 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 725.629 0.033 +84: Performance: 2522.766 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189161,9 +188584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2025.179 0.012 +84: Performance: 1963.223 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189214,9 +188637,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2454.420 0.010 +84: Performance: 2304.749 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189269,9 +188692,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 96.0 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2840.292 0.008 +84: Performance: 2505.325 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189325,9 +188748,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2576.576 0.009 +84: Performance: 1999.544 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189381,9 +188804,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2586.311 0.009 +84: Performance: 2330.909 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189437,12 +188860,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2387.827 0.010 +84: Performance: 2414.972 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (39 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -189486,9 +188909,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1983.449 0.012 +84: Performance: 1970.759 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189533,7 +188956,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2375.856 0.010 +84: Performance: 2301.305 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189578,9 +189001,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2760.123 0.009 +84: Performance: 2654.284 0.009 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189626,9 +189049,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2577.654 0.009 +84: Performance: 2426.386 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189674,9 +189097,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2451.490 0.010 +84: Performance: 2479.112 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189722,12 +189145,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.2 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 432.080 0.056 +84: Performance: 2472.148 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (38 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189771,9 +189194,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 2033.870 0.012 +84: Performance: 1956.365 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189816,9 +189239,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2416.867 0.010 +84: Performance: 2286.783 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189863,9 +189286,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2797.726 0.009 +84: Performance: 2425.431 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189913,7 +189336,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2415.919 0.010 +84: Performance: 2264.924 0.011 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189958,10 +189381,13 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 22 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 2656.573 0.009 +84: Performance: 1908.486 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -190007,12 +189433,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2631.608 0.009 +84: Performance: 2430.214 0.010 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (36 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190060,9 +189486,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1694.333 0.014 +84: Performance: 1616.529 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190109,9 +189535,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1878.803 0.013 +84: Performance: 1856.719 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190167,13 +189593,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 99.1 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 690.572 0.035 +84: Performance: 2025.845 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190231,9 +189654,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 2127.277 0.011 +84: Performance: 1923.382 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190291,9 +189714,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 2112.686 0.011 +84: Performance: 1919.786 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190351,12 +189774,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 2120.686 0.011 +84: Performance: 1991.786 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -190412,9 +189835,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1650.749 0.015 +84: Performance: 1531.724 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190469,9 +189892,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1892.656 0.013 +84: Performance: 1763.697 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190528,9 +189951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.2 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1364.170 0.018 +84: Performance: 1784.645 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190588,9 +190011,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.002 98.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 972.777 0.025 +84: Performance: 1774.365 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190648,9 +190071,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1953.883 0.012 +84: Performance: 1811.939 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190708,12 +190131,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1958.853 0.012 +84: Performance: 1828.612 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (27 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190761,9 +190184,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 1634.543 0.015 +84: Performance: 1551.396 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190812,7 +190235,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1845.042 0.013 +84: Performance: 1752.160 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190861,9 +190284,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.2 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1186.098 0.020 +84: Performance: 1939.734 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190913,9 +190336,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1931.221 0.012 +84: Performance: 1761.680 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190965,9 +190388,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1957.608 0.012 +84: Performance: 1824.280 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191017,12 +190440,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1940.956 0.012 +84: Performance: 1727.108 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191066,9 +190489,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1673.620 0.014 +84: Performance: 1271.799 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191110,13 +190533,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 36 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1224.770 0.020 +84: Performance: 1815.143 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191169,9 +190589,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2176.119 0.011 +84: Performance: 1980.262 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191225,9 +190645,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2052.163 0.012 +84: Performance: 1881.097 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191281,9 +190701,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2046.029 0.012 +84: Performance: 1840.632 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191337,12 +190757,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1126.457 0.021 +84: Performance: 1892.656 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -191394,9 +190814,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1601.402 0.015 +84: Performance: 1474.885 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191449,7 +190869,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1822.661 0.013 +84: Performance: 1486.989 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191504,7 +190924,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2079.876 0.012 +84: Performance: 1897.903 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191558,9 +190978,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1909.669 0.013 +84: Performance: 1768.761 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191614,9 +191034,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1932.432 0.012 +84: Performance: 1806.096 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191670,12 +191090,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1966.984 0.012 +84: Performance: 1729.047 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191719,9 +191139,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1595.182 0.015 +84: Performance: 1494.202 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191764,9 +191184,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 94.6 84: (ns/day) (hour/ns) -84: Performance: 1795.568 0.013 +84: Performance: 1676.808 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191811,9 +191231,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 2068.007 0.012 +84: Performance: 1451.943 0.017 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191859,9 +191279,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1061.622 0.023 +84: Performance: 1774.876 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191907,9 +191327,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1965.102 0.012 +84: Performance: 1776.923 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191955,12 +191375,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1950.172 0.012 +84: Performance: 1818.357 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (27 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192004,9 +191424,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1458.129 0.016 +84: Performance: 1380.371 0.017 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192048,13 +191468,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 34 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1064.373 0.023 +84: Performance: 1535.542 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192107,9 +191524,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1811.939 0.013 +84: Performance: 1348.641 0.018 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192163,9 +191580,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1688.759 0.014 +84: Performance: 1575.599 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192219,9 +191636,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.4 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 836.469 0.029 +84: Performance: 1624.201 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192277,10 +191694,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1683.222 0.014 +84: Performance: 1618.228 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -192334,9 +191751,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1170.326 0.021 +84: Performance: 1118.684 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192389,9 +191806,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.9 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 847.399 0.028 +84: Performance: 1086.524 0.022 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192454,9 +191871,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1398.546 0.017 +84: Performance: 1319.750 0.018 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192520,9 +191937,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1344.227 0.018 +84: Performance: 1277.601 0.019 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192586,9 +192003,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1308.259 0.018 +84: Performance: 1263.452 0.019 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192652,12 +192069,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1336.354 0.018 +84: Performance: 1199.026 0.020 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (30 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192701,9 +192118,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1378.209 0.017 +84: Performance: 1328.287 0.018 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192746,9 +192163,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1502.584 0.016 +84: Performance: 1498.928 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192793,9 +192210,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1718.916 0.014 +84: Performance: 1609.351 0.015 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192841,9 +192258,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1649.423 0.015 +84: Performance: 1456.750 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192889,9 +192306,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1042.931 0.023 +84: Performance: 1432.696 0.017 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192937,18 +192354,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1596.422 0.015 +84: Performance: 1520.008 0.016 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (30 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (745 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (696 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (752 ms total) +84: [==========] 25 tests from 1 test suite ran. (711 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.77 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.73 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -193010,18 +192427,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 36 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 195.5 +85: Time: 0.008 0.004 195.5 85: (ns/day) (hour/ns) -85: Performance: 843.513 0.028 +85: Performance: 371.635 0.065 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193073,18 +192490,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.004 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 1806.891 0.013 +85: Performance: 768.441 0.031 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193146,22 +192567,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 10 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.003 0.002 190.1 85: (ns/day) (hour/ns) -85: Performance: 2137.611 0.011 +85: Performance: 918.395 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193224,18 +192645,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.9 +85: Time: 0.003 0.002 190.0 85: (ns/day) (hour/ns) -85: Performance: 1953.264 0.012 +85: Performance: 893.876 0.027 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193298,18 +192723,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.4 +85: Time: 0.003 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 2035.887 0.012 +85: Performance: 1098.341 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193372,8 +192801,8 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: @@ -193381,16 +192810,16 @@ 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.2 +85: Time: 0.002 0.001 189.7 85: (ns/day) (hour/ns) -85: Performance: 1977.084 0.012 +85: Performance: 1115.443 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (219 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (73 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193451,18 +192880,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 19 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 21 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.004 0.002 193.4 85: (ns/day) (hour/ns) -85: Performance: 1468.031 0.016 +85: Performance: 765.910 0.031 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193522,18 +192955,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.003 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1782.579 0.013 +85: Performance: 1103.159 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193595,18 +193028,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.4 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 2032.528 0.012 +85: Performance: 1362.662 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193668,19 +193105,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.9%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.4 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1931.826 0.012 +85: Performance: 1218.351 0.020 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193742,19 +193184,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.7%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.003 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1914.714 0.013 +85: Performance: 1113.427 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193816,22 +193263,27 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.4%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 185.4 85: (ns/day) (hour/ns) -85: Performance: 1914.714 0.013 +85: Performance: 1193.220 0.020 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (185 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (47 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193884,18 +193336,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.003 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 1444.115 0.017 +85: Performance: 1013.422 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193946,19 +193398,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.9%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1759.667 0.014 +85: Performance: 1162.157 0.021 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194012,28 +193465,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 20.0%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 10.9%. +85: Average load imbalance: 12.5%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 10.9 % of the available CPU time was lost due to load imbalance +85: NOTE: 5.4 % of the available CPU time was lost due to load imbalance 85: in the domain decomposition. 85: You can consider manually changing the decomposition (option -dd); 85: e.g. by using fewer domains along the box dimension in which there is 85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 15 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.951 0.476 200.0 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 3.087 7.774 +85: Performance: 1214.868 0.020 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194088,24 +193541,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 20.2%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 7.7%. +85: Average load imbalance: 8.6%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.8%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 7.7 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.8 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1496.198 0.016 +85: Performance: 1275.089 0.019 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194159,19 +193611,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.5%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.9 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1816.748 0.013 +85: Performance: 1320.174 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194225,22 +193682,27 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.2 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1858.399 0.013 +85: Performance: 1368.109 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1537 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (42 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194293,18 +193755,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 4.8%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 19 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.003 0.002 194.3 85: (ns/day) (hour/ns) -85: Performance: 1437.208 0.017 +85: Performance: 926.544 0.026 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194355,19 +193817,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.0%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1698.069 0.014 +85: Performance: 1319.892 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194420,19 +193887,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.4%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 1907.305 0.013 +85: Performance: 1458.992 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194486,19 +193958,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.4%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1791.912 0.013 +85: Performance: 1388.929 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194552,20 +194029,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 1%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.3%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 96 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: +85: NOTE: 26 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.6 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 64.059 0.375 +85: Performance: 1429.041 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194619,26 +194100,27 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 2%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 11.2%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 82 % of the run time was spent in domain decomposition, -85: 1 % of the run time was spent in pair search, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.9 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 326.787 0.073 +85: Performance: 1423.592 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1820 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194684,13 +194166,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.136 0.584 194.5 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 2.516 9.541 +85: Performance: 1339.114 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194739,9 +194221,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.0 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1918.590 0.013 +85: Performance: 1501.668 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194796,13 +194278,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 2194.334 0.011 +85: Performance: 1551.005 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194858,13 +194340,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 2123.976 0.011 +85: Performance: 1608.720 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194920,13 +194402,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.5 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 2019.536 0.012 +85: Performance: 1472.593 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194982,16 +194464,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.6 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 2052.847 0.012 +85: Performance: 1605.576 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1785 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195049,9 +194531,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1577.617 0.015 +85: Performance: 1241.304 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195108,9 +194590,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.2 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1892.365 0.013 +85: Performance: 1472.593 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195165,13 +194647,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 187.6 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 2095.084 0.011 +85: Performance: 1328.716 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195227,13 +194709,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 2024.181 0.012 +85: Performance: 1553.352 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195289,13 +194771,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1956.365 0.012 +85: Performance: 1421.457 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195351,16 +194833,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1990.499 0.012 +85: Performance: 1573.788 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (188 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -195406,13 +194888,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1575.197 0.015 +85: Performance: 1209.382 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195457,13 +194939,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1858.399 0.013 +85: Performance: 1475.415 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195510,13 +194992,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.2 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 2105.466 0.011 +85: Performance: 1424.909 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195564,13 +195046,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 2017.882 0.012 +85: Performance: 1507.179 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195618,13 +195100,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 2011.294 0.012 +85: Performance: 1328.430 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195672,16 +195154,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1928.500 0.012 +85: Performance: 1551.396 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (155 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195727,13 +195209,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 1560.434 0.015 +85: Performance: 1279.724 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195782,9 +195264,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.8 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1865.716 0.013 +85: Performance: 1469.432 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195831,13 +195313,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.6 +85: Time: 0.002 0.001 188.7 85: (ns/day) (hour/ns) -85: Performance: 2096.510 0.011 +85: Performance: 1554.528 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195885,13 +195367,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.6 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1977.719 0.012 +85: Performance: 1570.779 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195939,13 +195421,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 2012.937 0.012 +85: Performance: 1510.135 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195993,16 +195475,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1969.814 0.012 +85: Performance: 1560.236 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (176 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196053,13 +195535,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1601.818 0.015 +85: Performance: 1334.762 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196113,9 +195595,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.8 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1876.799 0.013 +85: Performance: 1530.392 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196175,13 +195657,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 2234.123 0.011 +85: Performance: 1709.140 0.014 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196242,13 +195724,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.6 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 2075.672 0.012 +85: Performance: 1656.296 0.014 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196309,13 +195791,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 2056.960 0.012 +85: Performance: 1627.849 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196376,16 +195858,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.0 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1939.734 0.012 +85: Performance: 1555.509 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (185 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -196444,13 +195926,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1578.021 0.015 +85: Performance: 1329.864 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196508,13 +195990,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 1857.559 0.013 +85: Performance: 1395.378 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196574,13 +196056,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.0 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 2140.210 0.011 +85: Performance: 1622.917 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196641,13 +196123,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.4 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1997.922 0.012 +85: Performance: 1446.998 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196708,13 +196190,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.8 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 2056.960 0.012 +85: Performance: 1577.011 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196775,16 +196257,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 2060.055 0.012 +85: Performance: 1317.774 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (603 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196835,13 +196317,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1628.494 0.015 +85: Performance: 1311.462 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196891,13 +196373,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 61 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.516 0.780 194.4 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1.883 12.743 +85: Performance: 1301.076 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196949,13 +196431,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.2 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 2224.041 0.011 +85: Performance: 1623.345 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197008,17 +196490,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.933 0.467 200.0 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 3.147 7.625 +85: Performance: 1363.717 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197071,13 +196549,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.2 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1973.600 0.012 +85: Performance: 1534.968 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197130,16 +196608,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 2053.531 0.012 +85: Performance: 1497.107 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3309 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197194,9 +196672,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1608.510 0.015 +85: Performance: 1243.685 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197246,13 +196724,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.9 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1997.598 0.012 +85: Performance: 1407.653 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197304,13 +196782,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.3 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 2186.546 0.011 +85: Performance: 1600.570 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197363,13 +196841,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 2003.119 0.012 +85: Performance: 1321.449 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197422,13 +196900,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.8 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 2053.189 0.012 +85: Performance: 1574.391 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197481,16 +196959,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.068 0.566 188.7 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 2.596 9.246 +85: Performance: 1406.207 0.017 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1562 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197536,13 +197014,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.0 +85: Time: 0.002 0.001 193.5 85: (ns/day) (hour/ns) -85: Performance: 1684.603 0.014 +85: Performance: 1357.707 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197587,13 +197065,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.704 0.884 192.8 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 1.662 14.444 +85: Performance: 1338.241 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197648,13 +197126,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.668 0.366 182.5 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 4.015 5.978 +85: Performance: 1757.157 0.014 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197710,13 +197188,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.608 0.320 190.0 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 4.592 5.227 +85: Performance: 1551.201 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197772,13 +197250,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.636 0.350 181.7 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 4.198 5.717 +85: Performance: 1756.406 0.014 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197838,12 +197316,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.632 0.332 190.4 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 4.426 5.423 +85: Performance: 1716.043 0.014 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (6543 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -197897,13 +197375,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 193.7 85: (ns/day) (hour/ns) -85: Performance: 1578.627 0.015 +85: Performance: 1325.001 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197956,13 +197434,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.8 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1872.521 0.013 +85: Performance: 1476.829 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198017,13 +197495,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.1 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 2097.938 0.011 +85: Performance: 1599.946 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198079,13 +197557,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.4 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1953.573 0.012 +85: Performance: 1538.226 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198141,13 +197619,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.380 0.712 193.8 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 2.063 11.633 +85: Performance: 1561.225 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198203,16 +197681,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.6 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1900.538 0.013 +85: Performance: 1544.202 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1677 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -198258,13 +197736,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 193.3 85: (ns/day) (hour/ns) -85: Performance: 1551.787 0.015 +85: Performance: 1304.796 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198309,13 +197787,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1842.283 0.013 +85: Performance: 1480.200 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198362,13 +197840,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.0 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 2059.710 0.012 +85: Performance: 1618.653 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198416,13 +197894,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.2 +85: Time: 0.002 0.001 187.9 85: (ns/day) (hour/ns) -85: Performance: 1954.193 0.012 +85: Performance: 1518.323 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198470,13 +197948,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.4 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1941.874 0.012 +85: Performance: 1549.250 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198524,16 +198002,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.3 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1963.849 0.012 +85: Performance: 1575.801 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (168 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198579,13 +198057,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 193.9 85: (ns/day) (hour/ns) -85: Performance: 1567.182 0.015 +85: Performance: 1208.078 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198630,13 +198108,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 37 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 1496.016 0.016 +85: Performance: 1488.965 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198683,13 +198161,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.6 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 2038.244 0.012 +85: Performance: 1587.168 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198737,13 +198215,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1824.010 0.013 +85: Performance: 1569.578 0.015 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198791,13 +198269,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.384 0.714 193.8 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 2.058 11.665 +85: Performance: 1487.886 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198845,16 +198323,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.3 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1878.803 0.013 +85: Performance: 1546.528 0.016 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (1779 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -198906,19 +198384,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.6%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.5 +85: Time: 0.003 0.002 192.9 85: (ns/day) (hour/ns) -85: Performance: 973.161 0.025 +85: Performance: 820.373 0.029 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198969,19 +198448,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.0%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.8 +85: Time: 0.003 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 1166.890 0.021 +85: Performance: 964.401 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199042,16 +198522,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.5%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.1 +85: Time: 0.003 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1288.423 0.019 +85: Performance: 1063.363 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199113,16 +198597,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 12.0%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.0 +85: Time: 0.003 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1255.854 0.019 +85: Performance: 1073.461 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199184,16 +198674,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 16.2%. +85: The balanceable part of the MD step is 33%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.003 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 1375.747 0.017 +85: Performance: 937.543 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199255,19 +198751,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 11.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.003 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1311.741 0.018 +85: Performance: 1078.347 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (155 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -199328,24 +198825,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.4%. -85: The balanceable part of the MD step is 64%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 6.0%. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 6.0 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.566 1.283 200.0 +85: Time: 0.004 0.002 192.9 85: (ns/day) (hour/ns) -85: Performance: 1.145 20.962 +85: Performance: 797.127 0.030 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199404,19 +198896,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.4%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.003 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 1158.878 0.021 +85: Performance: 945.819 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199477,19 +198970,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.3%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.0 +85: Time: 0.003 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1233.970 0.019 +85: Performance: 1002.946 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199551,19 +199045,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.3%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.003 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 1203.241 0.020 +85: Performance: 966.747 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199625,19 +199120,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.2%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 4.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.003 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 1169.548 0.021 +85: Performance: 970.172 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199699,22 +199195,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.6%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.003 0.002 191.5 85: (ns/day) (hour/ns) -85: Performance: 1242.682 0.019 +85: Performance: 951.737 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (1931 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199766,19 +199263,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.1%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.7 +85: Time: 0.003 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 990.449 0.024 +85: Performance: 857.186 0.028 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199829,19 +199327,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.0%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.2 +85: Time: 0.003 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 1101.089 0.022 +85: Performance: 924.875 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199894,19 +199393,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.7%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.003 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1274.825 0.019 +85: Performance: 1003.681 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199960,16 +199460,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 8 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.004 0.002 193.2 85: (ns/day) (hour/ns) -85: Performance: 1165.675 0.021 +85: Performance: 806.519 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200023,19 +199527,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.7%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.003 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 1240.555 0.019 +85: Performance: 940.692 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200089,22 +199594,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.2%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.003 0.002 192.6 85: (ns/day) (hour/ns) -85: Performance: 1264.490 0.019 +85: Performance: 869.956 0.028 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (237 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -200150,10 +199656,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 9 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.100 0.050 199.5 +85: Time: 0.003 0.002 190.2 85: (ns/day) (hour/ns) -85: Performance: 29.192 0.822 +85: Performance: 894.655 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200198,13 +199707,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.3 +85: Time: 0.003 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1267.612 0.019 +85: Performance: 991.964 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200259,10 +199768,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 8 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.9 +85: Time: 0.003 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1362.210 0.018 +85: Performance: 1021.657 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200318,10 +199830,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.7 +85: Time: 0.003 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1260.480 0.019 +85: Performance: 1041.961 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200377,10 +199892,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.5 +85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1295.059 0.019 +85: Performance: 1016.684 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200436,13 +199954,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.1 +85: Time: 0.003 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1328.573 0.018 +85: Performance: 1115.544 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (1461 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -200496,13 +200017,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.0 +85: Time: 0.003 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 1045.054 0.023 +85: Performance: 852.206 0.028 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200555,13 +200076,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.4 +85: Time: 0.003 0.002 190.0 85: (ns/day) (hour/ns) -85: Performance: 1164.904 0.021 +85: Performance: 968.418 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200616,13 +200137,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.7 +85: Time: 0.003 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1288.692 0.019 +85: Performance: 1080.711 0.022 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200678,13 +200199,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.0 +85: Time: 0.003 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 1235.826 0.019 +85: Performance: 856.828 0.028 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200740,13 +200261,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.8 +85: Time: 0.003 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1240.055 0.019 +85: Performance: 1029.683 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200802,16 +200323,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.0 +85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1318.620 0.018 +85: Performance: 1003.436 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (598 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200857,13 +200378,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.2 +85: Time: 0.003 0.002 191.4 85: (ns/day) (hour/ns) -85: Performance: 1101.778 0.022 +85: Performance: 919.698 0.026 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200908,13 +200429,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.7 +85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1210.928 0.020 +85: Performance: 1004.254 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200961,13 +200482,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.7 +85: Time: 0.003 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 1334.184 0.018 +85: Performance: 955.205 0.025 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201015,13 +200536,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.3 +85: Time: 0.003 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1309.789 0.018 +85: Performance: 1000.990 0.024 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201069,13 +200590,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.1 +85: Time: 0.003 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 1331.588 0.018 +85: Performance: 914.577 0.026 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201123,16 +200644,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.2 +85: Time: 0.003 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1018.869 0.024 +85: Performance: 1043.108 0.023 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (170 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (38 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -201178,13 +200699,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.4 +85: Time: 0.004 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 990.768 0.024 +85: Performance: 706.288 0.034 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201229,13 +200750,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.1 +85: Time: 0.004 0.002 192.6 85: (ns/day) (hour/ns) -85: Performance: 1153.453 0.021 +85: Performance: 787.951 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201290,13 +200811,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 17 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.4 +85: Time: 0.004 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 1191.604 0.020 +85: Performance: 762.922 0.031 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201352,13 +200873,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.003 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 1200.895 0.020 +85: Performance: 810.871 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201414,13 +200935,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.4 +85: Time: 0.003 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 1136.326 0.021 +85: Performance: 824.987 0.029 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201476,13 +200997,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 13 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.9 +85: Time: 0.003 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 1176.472 0.020 +85: Performance: 811.886 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (181 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (40 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201538,10 +201062,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 16 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.2 +85: Time: 0.005 0.003 192.3 85: (ns/day) (hour/ns) -85: Performance: 852.972 0.028 +85: Performance: 557.318 0.043 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201596,10 +201123,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 18 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.1 +85: Time: 0.005 0.002 193.6 85: (ns/day) (hour/ns) -85: Performance: 930.603 0.026 +85: Performance: 604.988 0.040 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201664,10 +201194,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 18 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.2 +85: Time: 0.004 0.002 193.3 85: (ns/day) (hour/ns) -85: Performance: 1011.592 0.024 +85: Performance: 636.853 0.038 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201733,13 +201266,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.6 +85: Time: 0.005 0.002 193.4 85: (ns/day) (hour/ns) -85: Performance: 903.644 0.027 +85: Performance: 621.592 0.039 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201805,10 +201338,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 18 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.7 +85: Time: 0.005 0.003 193.5 85: (ns/day) (hour/ns) -85: Performance: 974.469 0.025 +85: Performance: 578.677 0.041 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201874,16 +201410,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.1 +85: Time: 0.005 0.002 193.4 85: (ns/day) (hour/ns) -85: Performance: 913.425 0.026 +85: Performance: 601.532 0.040 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (193 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (44 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -201929,13 +201465,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 13 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.6 +85: Time: 0.004 0.002 192.7 85: (ns/day) (hour/ns) -85: Performance: 993.724 0.024 +85: Performance: 712.043 0.034 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201980,13 +201516,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.673 0.337 200.0 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 4.361 5.504 +85: Performance: 796.457 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202033,13 +201569,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 13 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.004 0.002 192.6 85: (ns/day) (hour/ns) -85: Performance: 1201.481 0.020 +85: Performance: 771.279 0.031 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202087,10 +201623,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 13 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.004 0.002 190.8 85: (ns/day) (hour/ns) -85: Performance: 1116.758 0.021 +85: Performance: 712.784 0.034 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202138,10 +201677,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 14 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.003 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 1154.426 0.021 +85: Performance: 818.629 0.029 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202189,19 +201731,22 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 14 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.004 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 1161.938 0.021 +85: Performance: 799.869 0.030 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (1166 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (27996 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (979 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (28003 ms total) +85: [==========] 25 tests from 1 test suite ran. (994 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 28.02 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.02 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -202267,9 +201812,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1699.943 0.014 +86: Performance: 1700.882 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202325,9 +201870,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2022.519 0.012 +86: Performance: 1734.890 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202393,9 +201938,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.5 +86: Time: 0.001 0.001 94.3 86: (ns/day) (hour/ns) -86: Performance: 2123.610 0.011 +86: Performance: 2141.326 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202462,9 +202007,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 93.9 86: (ns/day) (hour/ns) -86: Performance: 2175.351 0.011 +86: Performance: 2031.188 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202533,7 +202078,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.3 86: (ns/day) (hour/ns) -86: Performance: 2094.728 0.011 +86: Performance: 2101.157 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202600,12 +202145,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 94.5 86: (ns/day) (hour/ns) -86: Performance: 2236.962 0.011 +86: Performance: 2016.561 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1693 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1525 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202662,9 +202207,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 1096.777 0.022 +86: Performance: 1571.179 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202722,7 +202267,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1885.127 0.013 +86: Performance: 1738.317 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202780,9 +202325,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.0 +86: Time: 0.001 0.001 94.4 86: (ns/day) (hour/ns) -86: Performance: 2249.213 0.011 +86: Performance: 2059.710 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202841,9 +202386,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 90.1 86: (ns/day) (hour/ns) -86: Performance: 2139.095 0.011 +86: Performance: 1936.076 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202902,9 +202447,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 91.0 86: (ns/day) (hour/ns) -86: Performance: 2101.157 0.011 +86: Performance: 1937.294 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202963,12 +202508,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.2 86: (ns/day) (hour/ns) -86: Performance: 2223.238 0.011 +86: Performance: 1933.645 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2274 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1507 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -203025,9 +202570,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.9 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 380.871 0.063 +86: Performance: 407.932 0.059 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203083,9 +202628,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 94.0 86: (ns/day) (hour/ns) -86: Performance: 2081.282 0.012 +86: Performance: 1894.984 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203143,9 +202688,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 94.3 86: (ns/day) (hour/ns) -86: Performance: 2288.482 0.010 +86: Performance: 2056.273 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203204,9 +202749,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2258.282 0.011 +86: Performance: 1767.239 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203265,9 +202810,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2267.425 0.011 +86: Performance: 1981.535 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203326,12 +202871,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 294.441 0.082 +86: Performance: 1906.124 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2951 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1522 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -203384,9 +202929,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.004 0.004 97.9 86: (ns/day) (hour/ns) -86: Performance: 186.380 0.129 +86: Performance: 393.020 0.061 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203438,9 +202983,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2148.045 0.011 +86: Performance: 1895.567 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203502,9 +203047,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2433.094 0.010 +86: Performance: 1922.782 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203567,9 +203112,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 93.8 86: (ns/day) (hour/ns) -86: Performance: 2145.801 0.011 +86: Performance: 2053.531 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203632,9 +203177,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2290.184 0.010 +86: Performance: 2048.751 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203697,12 +203242,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 94.5 86: (ns/day) (hour/ns) -86: Performance: 2345.106 0.010 +86: Performance: 1996.951 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2199 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1505 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203755,9 +203300,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 294.949 0.081 +86: Performance: 371.053 0.065 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203809,9 +203354,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 298.898 0.080 +86: Performance: 1769.269 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203865,9 +203410,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2373.110 0.010 +86: Performance: 2049.432 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203924,7 +203469,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2208.098 0.011 +86: Performance: 2046.709 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -203979,9 +203524,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.5 86: (ns/day) (hour/ns) -86: Performance: 2099.725 0.011 +86: Performance: 1974.549 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204038,10 +203583,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2290.184 0.010 +86: Performance: 2052.847 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2150 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1528 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -204094,9 +203639,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.0 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 345.035 0.070 +86: Performance: 376.196 0.064 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204148,9 +203693,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2101.157 0.011 +86: Performance: 1816.748 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204204,9 +203749,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2362.191 0.010 +86: Performance: 2007.362 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204261,9 +203806,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 97.8 +86: Time: 0.001 0.001 93.7 86: (ns/day) (hour/ns) -86: Performance: 810.498 0.030 +86: Performance: 1987.930 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204318,9 +203863,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2297.015 0.010 +86: Performance: 2056.960 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204375,12 +203920,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.3 86: (ns/day) (hour/ns) -86: Performance: 2183.833 0.011 +86: Performance: 1919.188 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1803 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1540 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -204433,9 +203978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1618.228 0.015 +86: Performance: 1493.839 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204487,9 +204032,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1713.656 0.014 +86: Performance: 1790.350 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204551,9 +204096,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2197.857 0.011 +86: Performance: 2033.199 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204616,9 +204161,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 97.8 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 613.788 0.039 +86: Performance: 1995.011 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204681,9 +204226,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2022.519 0.012 +86: Performance: 1915.607 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204746,12 +204291,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 91.4 86: (ns/day) (hour/ns) -86: Performance: 2031.858 0.012 +86: Performance: 1924.584 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2152 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1555 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204804,9 +204349,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.004 0.004 98.5 86: (ns/day) (hour/ns) -86: Performance: 121.346 0.198 +86: Performance: 379.090 0.063 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204860,7 +204405,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1851.696 0.013 +86: Performance: 1767.746 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204914,9 +204459,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2076.371 0.012 +86: Performance: 1883.974 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204973,7 +204518,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2047.389 0.012 +86: Performance: 1751.164 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205028,9 +204573,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2054.901 0.012 +86: Performance: 1717.957 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205085,12 +204630,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 94.2 86: (ns/day) (hour/ns) -86: Performance: 1999.544 0.012 +86: Performance: 1816.748 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1811 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1560 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -205143,9 +204688,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.1 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 329.109 0.073 +86: Performance: 327.308 0.073 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205197,9 +204742,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1818.357 0.013 +86: Performance: 1591.473 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205253,9 +204798,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2081.985 0.012 +86: Performance: 2035.214 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205310,9 +204855,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1944.018 0.012 +86: Performance: 1840.632 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205367,9 +204912,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1993.720 0.012 +86: Performance: 1846.147 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205424,12 +204969,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1927.595 0.012 +86: Performance: 1867.412 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2655 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1539 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205486,9 +205031,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.5 +86: Time: 0.002 0.002 98.7 86: (ns/day) (hour/ns) -86: Performance: 717.683 0.033 +86: Performance: 639.862 0.038 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205544,9 +205089,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1513.288 0.016 +86: Performance: 1473.826 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205612,9 +205157,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1709.377 0.014 +86: Performance: 1615.258 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205681,9 +205226,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1576.002 0.015 +86: Performance: 1438.047 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205750,9 +205295,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1630.649 0.015 +86: Performance: 1534.777 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205821,10 +205366,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1582.073 0.015 +86: Performance: 1486.271 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3500 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1518 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -205881,9 +205426,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.003 68.5 +86: Time: 0.002 0.002 98.5 86: (ns/day) (hour/ns) -86: Performance: 490.025 0.049 +86: Performance: 605.702 0.040 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205941,7 +205486,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1437.041 0.017 +86: Performance: 1370.239 0.018 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205999,9 +205544,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1549.445 0.015 +86: Performance: 1487.707 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206060,9 +205605,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.9 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1167.885 0.021 +86: Performance: 1301.351 0.018 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206121,9 +205666,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1577.617 0.015 +86: Performance: 1333.173 0.018 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206184,10 +205729,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1569.978 0.015 +86: Performance: 1418.511 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1560 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1531 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -206240,9 +205785,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.1 +86: Time: 0.005 0.005 99.0 86: (ns/day) (hour/ns) -86: Performance: 332.753 0.072 +86: Performance: 292.581 0.082 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206294,9 +205839,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1569.978 0.015 +86: Performance: 1428.378 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206358,9 +205903,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1744.716 0.014 +86: Performance: 1569.578 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206423,9 +205968,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1672.257 0.014 +86: Performance: 1604.739 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206488,9 +206033,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.1 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 616.244 0.039 +86: Performance: 1582.073 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206553,12 +206098,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 1647.658 0.015 +86: Performance: 1561.225 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1566 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1531 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206611,9 +206156,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1359.954 0.018 +86: Performance: 1221.855 0.020 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206665,9 +206210,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1547.888 0.016 +86: Performance: 1380.061 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206721,9 +206266,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1652.077 0.015 +86: Performance: 1541.690 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206778,9 +206323,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1520.759 0.016 +86: Performance: 1452.285 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206835,9 +206380,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 97.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 873.843 0.027 +86: Performance: 1517.761 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206892,18 +206437,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 97.8 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 786.091 0.031 +86: Performance: 1476.652 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1535 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (27855 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1506 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (19874 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (27866 ms total) +86: [==========] 13 tests from 1 test suite ran. (19889 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 27.90 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 19.91 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -206973,19 +206518,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 8.7%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.8%. 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.003 0.002 194.5 87: (ns/day) (hour/ns) -87: Performance: 1303.967 0.018 +87: Performance: 949.903 0.025 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207045,19 +206594,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.1%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.3%. 87: +87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.003 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1585.330 0.015 +87: Performance: 1130.073 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207127,23 +206685,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 17.1%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Part of the total run time spent waiting due to load imbalance: 6.7%. 87: +87: NOTE: 6.7 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 13 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1894.693 0.013 +87: Performance: 1271.143 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207214,23 +206777,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 18.7%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.8%. 87: +87: NOTE: 6.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 1813.806 0.013 +87: Performance: 1224.892 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207301,23 +206869,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 18.3%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Part of the total run time spent waiting due to load imbalance: 6.8%. 87: +87: NOTE: 6.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 14 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1907.305 0.013 +87: Performance: 1166.337 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207388,26 +206961,31 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 32%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 22.5%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 8.2%. 87: +87: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1601.610 0.015 +87: Performance: 1214.269 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2997 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1658 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207468,19 +207046,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.6%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.5%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.008 91.3 +87: Time: 0.009 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 193.729 0.124 +87: Performance: 340.195 0.071 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207540,19 +207118,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 11.4%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.1%. 87: +87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.003 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1642.168 0.015 +87: Performance: 1068.713 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207614,23 +207201,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.0%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 14.4%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.2%. 87: +87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 15 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.328 0.680 195.3 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 2.160 11.110 +87: Performance: 1172.218 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207693,23 +207285,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 23.2%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 9.2%. 87: +87: NOTE: 9.2 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.003 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1737.091 0.014 +87: Performance: 1000.828 0.024 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207772,19 +207369,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.7%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.003 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1778.206 0.013 +87: Performance: 1091.336 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207847,22 +207453,31 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.7%. 87: +87: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.1 +87: Time: 0.003 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1748.678 0.014 +87: Performance: 1059.796 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3661 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1706 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -207923,23 +207538,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.0%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.3%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.4%. 87: 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.600 0.816 196.1 +87: Time: 0.003 0.002 193.5 87: (ns/day) (hour/ns) -87: Performance: 1.800 13.335 +87: Performance: 962.292 0.025 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207999,19 +207614,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.0%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.4%. 87: +87: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.003 0.001 193.4 87: (ns/day) (hour/ns) -87: Performance: 1666.151 0.014 +87: Performance: 1113.226 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208073,23 +207697,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 14.4%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.2%. 87: +87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.6 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 1762.940 0.014 +87: Performance: 1146.904 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208152,23 +207781,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 14.4%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.2%. 87: +87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1743.729 0.014 +87: Performance: 1139.058 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208231,23 +207865,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.8%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.9%. 87: +87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.1 +87: Time: 0.003 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1744.469 0.014 +87: Performance: 1127.488 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208310,22 +207949,31 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 16.0%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 7.1%. 87: +87: NOTE: 7.1 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.003 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1778.976 0.013 +87: Performance: 1046.030 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4892 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1681 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -208381,9 +208029,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.008 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 1386.896 0.017 +87: Performance: 383.062 0.063 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208437,13 +208085,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.948 1.506 195.8 +87: Time: 0.003 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 0.975 24.605 +87: Performance: 1083.086 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208507,17 +208155,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 17 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.382 0.191 199.9 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 7.695 3.119 +87: Performance: 1309.928 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208582,10 +208226,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.1 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1793.999 0.013 +87: Performance: 1272.456 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208651,9 +208298,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 194.5 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 789.112 0.030 +87: Performance: 1550.225 0.015 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208718,13 +208365,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.0 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1825.902 0.013 +87: Performance: 1249.487 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (6008 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1708 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208779,10 +208429,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.2 +87: Time: 0.003 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 258.713 0.093 +87: Performance: 1009.685 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208836,10 +208489,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 170.6 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 331.848 0.072 +87: Performance: 1163.474 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208895,13 +208551,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.6 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1876.799 0.013 +87: Performance: 1202.771 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208958,10 +208614,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.7 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1807.421 0.013 +87: Performance: 1186.327 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209018,10 +208677,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1803.717 0.013 +87: Performance: 1224.527 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209078,20 +208740,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 12 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.267 0.134 199.9 +87: Time: 0.004 0.002 188.4 87: (ns/day) (hour/ns) -87: Performance: 10.998 2.182 +87: Performance: 768.058 0.031 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3179 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1711 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -209147,9 +208802,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.6 +87: Time: 0.006 0.003 196.3 87: (ns/day) (hour/ns) -87: Performance: 329.408 0.073 +87: Performance: 462.056 0.052 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209203,17 +208858,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 36 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.788 0.926 193.1 +87: Time: 0.004 0.002 190.1 87: (ns/day) (hour/ns) -87: Performance: 1.586 15.128 +87: Performance: 716.765 0.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209269,13 +208917,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.8 +87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1881.672 0.013 +87: Performance: 1270.618 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209332,10 +208980,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.6 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 195.920 0.122 +87: Performance: 1208.196 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209392,13 +209043,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.7 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1613.566 0.015 +87: Performance: 1130.799 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209455,13 +209106,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1779.233 0.013 +87: Performance: 1218.713 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5518 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1779 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209517,9 +209171,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.8 +87: Time: 0.007 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 127.197 0.189 +87: Performance: 401.302 0.060 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209573,10 +209227,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1603.486 0.015 +87: Performance: 1238.933 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209641,9 +209298,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.003 0.001 193.8 87: (ns/day) (hour/ns) -87: Performance: 1745.705 0.014 +87: Performance: 985.695 0.024 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209709,9 +209366,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.003 0.001 193.8 87: (ns/day) (hour/ns) -87: Performance: 1772.833 0.014 +87: Performance: 1111.318 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209777,9 +209434,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1712.703 0.014 +87: Performance: 1179.061 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209845,12 +209502,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 193.4 87: (ns/day) (hour/ns) -87: Performance: 1793.477 0.013 +87: Performance: 1186.441 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3176 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1789 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -209906,9 +209563,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 199.0 +87: Time: 0.009 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 94.312 0.254 +87: Performance: 329.576 0.073 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209962,10 +209619,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 9 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.003 0.001 193.9 87: (ns/day) (hour/ns) -87: Performance: 1555.902 0.015 +87: Performance: 1010.182 0.024 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210021,13 +209681,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.660 1.351 196.8 +87: Time: 0.003 0.001 193.5 87: (ns/day) (hour/ns) -87: Performance: 1.087 22.081 +87: Performance: 1056.343 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210084,10 +209744,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.003 0.001 193.4 87: (ns/day) (hour/ns) -87: Performance: 1701.586 0.014 +87: Performance: 1026.423 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210144,10 +209807,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.003 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1727.834 0.014 +87: Performance: 1100.696 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210204,13 +209870,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.003 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1704.175 0.014 +87: Performance: 1104.049 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4801 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1753 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -210265,13 +209934,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 26 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.452 1.244 197.1 +87: Time: 0.009 0.005 197.8 87: (ns/day) (hour/ns) -87: Performance: 1.181 20.325 +87: Performance: 314.509 0.076 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210325,17 +209991,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.056 1.060 194.0 +87: Time: 0.003 0.001 194.0 87: (ns/day) (hour/ns) -87: Performance: 1.386 17.320 +87: Performance: 1066.031 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210391,10 +210053,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.003 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1742.742 0.014 +87: Performance: 1093.370 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210451,10 +210116,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.003 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1684.373 0.014 +87: Performance: 1110.617 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210511,10 +210179,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.4 +87: Time: 0.003 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1588.191 0.015 +87: Performance: 1106.031 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210571,13 +210242,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.003 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1709.614 0.014 +87: Performance: 1065.847 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7016 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1720 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210638,16 +210312,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.3%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.8 +87: Time: 0.010 0.005 196.4 87: (ns/day) (hour/ns) -87: Performance: 120.157 0.200 +87: Performance: 290.341 0.083 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210707,19 +210381,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.0%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.8%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.1 +87: Time: 0.004 0.002 192.5 87: (ns/day) (hour/ns) -87: Performance: 1084.612 0.022 +87: Performance: 740.234 0.032 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210789,16 +210463,21 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 12.6%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.0%. 87: +87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.003 0.002 189.2 87: (ns/day) (hour/ns) -87: Performance: 1270.226 0.019 +87: Performance: 897.196 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210869,16 +210548,21 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 15.5%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.9%. 87: +87: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.003 0.002 191.9 87: (ns/day) (hour/ns) -87: Performance: 1225.501 0.020 +87: Performance: 848.625 0.028 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -210949,16 +210633,21 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 15.3%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.9%. 87: +87: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 190.8 +87: Time: 0.003 0.002 191.8 87: (ns/day) (hour/ns) -87: Performance: 1091.433 0.022 +87: Performance: 851.675 0.028 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211029,26 +210718,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. -87: -87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 13.1%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.0%. 87: -87: NOTE: 18 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options +87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.472 1.284 192.6 +87: Time: 0.004 0.002 192.4 87: (ns/day) (hour/ns) -87: Performance: 1.144 20.979 +87: Performance: 794.300 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (5038 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1733 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -211110,15 +210797,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 4.1%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.3%. +87: Average load imbalance: 7.4%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.8%. 87: 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.6 +87: Time: 0.007 0.003 195.4 87: (ns/day) (hour/ns) -87: Performance: 96.225 0.249 +87: Performance: 431.248 0.056 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211178,19 +210868,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.7%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.9%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.3 +87: Time: 0.004 0.002 192.9 87: (ns/day) (hour/ns) -87: Performance: 1024.972 0.023 +87: Performance: 721.043 0.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211252,19 +210942,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 11.1%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.0 +87: Time: 0.004 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 992.763 0.024 +87: Performance: 795.428 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211327,23 +211022,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 0%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. -87: +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 11.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.8%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) +87: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.102 0.551 200.0 +87: Time: 0.004 0.002 192.6 87: (ns/day) (hour/ns) -87: Performance: 2.665 9.005 +87: Performance: 740.011 0.032 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211406,19 +211102,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.0%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 10.4%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.1%. 87: +87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.472 1.252 197.5 +87: Time: 0.004 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 1.173 20.456 +87: Performance: 733.273 0.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211481,22 +211182,27 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 11.2%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.934 0.967 200.0 +87: Time: 0.004 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 1.519 15.804 +87: Performance: 748.099 0.032 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6049 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1700 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211551,13 +211257,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.978 1.489 200.0 +87: Time: 0.009 0.005 195.9 87: (ns/day) (hour/ns) -87: Performance: 0.986 24.331 +87: Performance: 310.053 0.077 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211611,13 +211314,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.8 +87: Time: 0.004 0.002 191.2 87: (ns/day) (hour/ns) -87: Performance: 1077.404 0.022 +87: Performance: 781.553 0.031 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211682,9 +211385,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.6 +87: Time: 0.004 0.002 191.7 87: (ns/day) (hour/ns) -87: Performance: 1194.840 0.020 +87: Performance: 701.183 0.034 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211749,10 +211452,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.3 +87: Time: 0.003 0.002 191.1 87: (ns/day) (hour/ns) -87: Performance: 1171.772 0.020 +87: Performance: 829.207 0.029 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211817,10 +211523,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.237 0.118 199.9 +87: Time: 0.004 0.002 191.2 87: (ns/day) (hour/ns) -87: Performance: 12.410 1.934 +87: Performance: 798.004 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211885,13 +211594,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.4 +87: Time: 0.003 0.002 190.6 87: (ns/day) (hour/ns) -87: Performance: 1207.960 0.020 +87: Performance: 814.947 0.029 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (4468 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1736 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -211947,9 +211659,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.881 0.441 200.0 +87: Time: 0.010 0.005 195.9 87: (ns/day) (hour/ns) -87: Performance: 3.333 7.200 +87: Performance: 286.446 0.084 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212003,13 +211715,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.232 1.626 198.8 +87: Time: 0.004 0.002 188.9 87: (ns/day) (hour/ns) -87: Performance: 0.904 26.562 +87: Performance: 740.545 0.032 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -212065,13 +211777,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.689 0.845 200.0 +87: Time: 0.004 0.002 190.5 87: (ns/day) (hour/ns) -87: Performance: 1.739 13.800 +87: Performance: 787.347 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -212128,10 +211840,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.3 +87: Time: 0.004 0.002 191.2 87: (ns/day) (hour/ns) -87: Performance: 1141.591 0.021 +87: Performance: 722.227 0.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212188,10 +211903,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.4 +87: Time: 0.004 0.002 191.0 87: (ns/day) (hour/ns) -87: Performance: 1097.460 0.022 +87: Performance: 733.666 0.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212248,19 +211966,22 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.2 +87: Time: 0.004 0.002 190.9 87: (ns/day) (hour/ns) -87: Performance: 987.354 0.024 +87: Performance: 735.593 0.033 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (6335 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (63144 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1725 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (22406 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (63151 ms total) +87: [==========] 13 tests from 1 test suite ran. (22414 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 63.17 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 22.43 sec test 88 Start 88: MdrunFEPTests @@ -212327,9 +212048,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.038 0.019 199.5 +88: Time: 0.011 0.005 198.0 88: (ns/day) (hour/ns) -88: Performance: 77.511 0.310 +88: Performance: 268.904 0.089 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -212348,14 +212069,11 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 10 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.131 0.066 199.7 +88: Time: 0.008 0.004 194.8 88: (ns/day) (hour/ns) -88: Performance: 11.815 2.031 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (128 ms) +88: Performance: 187.453 0.128 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (64 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212412,15 +212130,12 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 15 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.043 0.022 199.6 +88: Time: 0.004 0.002 195.9 88: (ns/day) (hour/ns) -88: Performance: 8.036 2.986 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (41 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (169 ms total) +88: Performance: 85.208 0.282 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (21 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (85 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212467,7 +212182,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -11665665 +88: Setting the LD random seed to -118506025 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212508,13 +212223,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.901 0.451 200.0 +88: Time: 0.132 0.066 199.8 88: (ns/day) (hour/ns) -88: Performance: 4.026 5.961 +88: Performance: 27.423 0.875 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (548 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (148 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212559,7 +212274,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -68830219 +88: Setting the LD random seed to -375407781 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212600,12 +212315,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.895 0.448 200.0 +88: Time: 0.136 0.068 199.8 88: (ns/day) (hour/ns) -88: Performance: 4.052 5.922 +88: Performance: 26.679 0.900 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (545 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (144 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212658,7 +212373,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2104477423 +88: Setting the LD random seed to -1077970057 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212699,12 +212414,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.694 0.347 200.0 +88: Time: 0.103 0.052 199.8 88: (ns/day) (hour/ns) -88: Performance: 5.231 4.588 +88: Performance: 35.030 0.685 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (445 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (128 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212743,7 +212458,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 2146942571 +88: Setting the LD random seed to -1362245763 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212829,12 +212544,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.109 0.554 200.0 +88: Time: 0.116 0.058 199.8 88: (ns/day) (hour/ns) -88: Performance: 3.273 7.333 +88: Performance: 31.198 0.769 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (623 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (75 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -212873,7 +212588,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 1525676831 +88: Setting the LD random seed to -675330353 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -212963,12 +212678,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.943 0.472 200.0 +88: Time: 0.108 0.054 199.8 88: (ns/day) (hour/ns) -88: Performance: 3.847 6.238 +88: Performance: 33.617 0.714 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (531 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (69 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -213018,7 +212733,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -134219843 +88: Setting the LD random seed to -606368361 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -213059,11 +212774,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 4.550 2.275 200.0 +88: Time: 0.393 0.197 199.9 88: (ns/day) (hour/ns) -88: Performance: 3.836 6.256 +88: Performance: 44.356 0.541 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (2370 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (275 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -213163,7 +212878,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -21578549 +88: Setting the LD random seed to 2130410477 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213202,12 +212917,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.365 0.682 200.0 +88: Time: 0.178 0.089 199.9 88: (ns/day) (hour/ns) -88: Performance: 2.659 9.027 +88: Performance: 20.414 1.176 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (841 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (164 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213313,7 +213028,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1841290943 +88: Setting the LD random seed to -271620357 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213352,12 +213067,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.476 0.738 200.0 +88: Time: 0.150 0.075 199.9 88: (ns/day) (hour/ns) -88: Performance: 2.459 9.762 +88: Performance: 24.253 0.990 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (901 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (149 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213397,7 +213112,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1915749418 +88: Setting the LD random seed to -745933058 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213436,12 +213151,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.538 0.269 199.9 +88: Time: 0.056 0.028 199.6 88: (ns/day) (hour/ns) -88: Performance: 6.743 3.559 +88: Performance: 64.412 0.373 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (384 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (101 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213479,12 +213194,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.566 0.283 199.9 +88: Time: 0.055 0.028 199.6 88: (ns/day) (hour/ns) -88: Performance: 6.406 3.746 +88: Performance: 65.841 0.365 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to -838994957 +88: Setting the LD random seed to -1126170882 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213519,7 +213234,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.87 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (430 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (101 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213567,7 +213282,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -136367749 +88: Setting the LD random seed to 1876930559 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213606,12 +213321,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.913 0.457 200.0 +88: Time: 0.130 0.065 199.8 88: (ns/day) (hour/ns) -88: Performance: 3.972 6.042 +88: Performance: 27.937 0.859 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (553 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (140 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213659,7 +213374,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -806431834 +88: Setting the LD random seed to -845447507 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213698,18 +213413,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.430 0.715 200.0 +88: Time: 0.061 0.031 199.6 88: (ns/day) (hour/ns) -88: Performance: 2.537 9.459 +88: Performance: 59.318 0.405 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (804 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (8984 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (104 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1608 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (9168 ms total) +88: [==========] 14 tests from 2 test suites ran. (1716 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 9.18 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.74 sec test 89 Start 89: MdrunPullTests @@ -213767,12 +213482,15 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 12 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.210 0.105 199.9 +89: Time: 0.064 0.032 199.7 89: (ns/day) (hour/ns) -89: Performance: 17.290 1.388 +89: Performance: 57.043 0.421 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (423 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (284 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213821,15 +213539,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 14 % of the run time was spent in pair search, +89: NOTE: 12 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.315 0.157 199.9 +89: Time: 0.063 0.032 199.7 89: (ns/day) (hour/ns) -89: Performance: 11.524 2.083 +89: Performance: 57.477 0.418 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (578 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (285 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213881,15 +213599,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 10 % of the run time was spent in pair search, +89: NOTE: 12 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.312 0.156 199.9 +89: Time: 0.063 0.032 199.7 89: (ns/day) (hour/ns) -89: Performance: 11.629 2.064 +89: Performance: 57.371 0.418 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (696 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (285 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213940,18 +213658,21 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 12 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.310 0.155 199.9 +89: Time: 0.064 0.032 199.6 89: (ns/day) (hour/ns) -89: Performance: 11.703 2.051 +89: Performance: 56.827 0.422 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (708 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (2406 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (295 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1151 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (2416 ms total) +89: [==========] 4 tests from 1 test suite ran. (1158 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 2.45 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.18 sec test 90 Start 90: MdrunRotationTests @@ -213994,7 +213715,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1713474563 +90: Setting the LD random seed to -33686849 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214012,17 +213733,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.287 0.143 199.9 +90: Time: 0.007 0.004 195.7 90: (ns/day) (hour/ns) -90: Performance: 31.312 0.766 +90: Performance: 1207.960 0.020 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (174 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214055,7 +213773,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -71368769 +90: Setting the LD random seed to -562598921 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214073,17 +213791,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 24 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.272 0.136 199.9 +90: Time: 0.004 0.002 193.7 90: (ns/day) (hour/ns) -90: Performance: 33.023 0.727 +90: Performance: 2281.100 0.011 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (152 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (13 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214116,7 +213831,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1352007761 +90: Setting the LD random seed to -75565075 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214134,17 +213849,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 13 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.269 0.134 199.9 +90: Time: 0.003 0.001 190.5 90: (ns/day) (hour/ns) -90: Performance: 33.430 0.718 +90: Performance: 3240.057 0.007 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (154 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214177,7 +213889,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -58851841 +90: Setting the LD random seed to -497030146 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214195,17 +213907,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.182 0.091 199.9 +90: Time: 0.002 0.001 190.1 90: (ns/day) (hour/ns) -90: Performance: 49.416 0.486 +90: Performance: 3594.843 0.007 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (107 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214238,7 +213947,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -50473089 +90: Setting the LD random seed to 250604375 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214256,17 +213965,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.182 0.091 199.9 +90: Time: 0.002 0.001 190.1 90: (ns/day) (hour/ns) -90: Performance: 49.453 0.485 +90: Performance: 3871.029 0.006 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (101 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (9 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214299,7 +214005,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -88343107 +90: Setting the LD random seed to -134219205 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214317,17 +214023,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.181 0.091 199.9 +90: Time: 0.002 0.001 161.5 90: (ns/day) (hour/ns) -90: Performance: 49.486 0.485 +90: Performance: 3326.420 0.007 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (100 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214360,7 +214063,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -69873753 +90: Setting the LD random seed to -341086824 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214378,17 +214081,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.181 0.091 199.9 +90: Time: 0.003 0.001 193.0 90: (ns/day) (hour/ns) -90: Performance: 49.495 0.485 +90: Performance: 3009.289 0.008 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (101 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214421,7 +214121,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1700757501 +90: Setting the LD random seed to 2045509631 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214439,17 +214139,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.180 0.090 199.9 +90: Time: 0.002 0.001 159.5 90: (ns/day) (hour/ns) -90: Performance: 49.776 0.482 +90: Performance: 3555.504 0.007 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (100 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214482,7 +214179,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -562890799 +90: Setting the LD random seed to -77607041 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214500,17 +214197,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.185 0.092 199.9 +90: Time: 0.004 0.002 196.5 90: (ns/day) (hour/ns) -90: Performance: 48.630 0.494 +90: Performance: 2079.012 0.012 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (101 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214543,7 +214237,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1152582307 +90: Setting the LD random seed to -4764673 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214561,17 +214255,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 20 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.192 0.096 199.9 +90: Time: 0.004 0.002 196.7 90: (ns/day) (hour/ns) -90: Performance: 46.665 0.514 +90: Performance: 2025.384 0.012 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (106 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214604,7 +214295,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -520882694 +90: Setting the LD random seed to -545916977 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214622,17 +214313,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 26 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.221 0.110 199.9 +90: Time: 0.004 0.002 196.5 90: (ns/day) (hour/ns) -90: Performance: 40.669 0.590 +90: Performance: 2170.737 0.011 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (121 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214665,7 +214353,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -18534 +90: Setting the LD random seed to -1136792210 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214683,23 +214371,20 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 18 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.260 0.130 199.9 +90: Time: 0.004 0.002 196.0 90: (ns/day) (hour/ns) -90: Performance: 34.506 0.696 +90: Performance: 2093.797 0.011 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (143 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (1472 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (118 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (1484 ms total) +90: [==========] 12 tests from 1 test suite ran. (133 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 1.51 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.16 sec test 91 Start 91: MdrunSimulatorComparison @@ -214761,9 +214446,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.004 0.002 197.2 +91: Time: 0.008 0.004 197.9 91: (ns/day) (hour/ns) -91: Performance: 667.887 0.036 +91: Performance: 373.301 0.064 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214780,15 +214465,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.275 0.137 199.9 +91: Time: 0.003 0.002 168.4 91: (ns/day) (hour/ns) -91: Performance: 10.687 2.246 +91: Performance: 790.428 0.030 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (193 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (19 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214846,13 +214531,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 14 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.221 0.111 199.9 +91: Time: 0.003 0.002 196.0 91: (ns/day) (hour/ns) -91: Performance: 13.272 1.808 +91: Performance: 882.986 0.027 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214868,18 +214550,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 12 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.216 0.108 199.9 +91: Time: 0.002 0.001 192.0 91: (ns/day) (hour/ns) -91: Performance: 13.583 1.767 +91: Performance: 1141.273 0.021 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (245 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (13 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -214932,9 +214611,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.193 0.097 199.9 +91: Time: 0.003 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 15.206 1.578 +91: Performance: 1076.086 0.022 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214952,14 +214631,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.208 0.104 199.9 +91: Time: 0.002 0.001 192.1 91: (ns/day) (hour/ns) -91: Performance: 14.140 1.697 +91: Performance: 1293.156 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (216 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (12 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -215014,9 +214693,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.197 0.099 199.9 +91: Time: 0.003 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 14.886 1.612 +91: Performance: 1142.755 0.021 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215034,14 +214713,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.170 0.085 199.9 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 17.236 1.392 +91: Performance: 1364.473 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (198 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -215088,9 +214767,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.136 0.068 199.9 +91: Time: 0.003 0.002 195.8 91: (ns/day) (hour/ns) -91: Performance: 21.535 1.114 +91: Performance: 942.131 0.025 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215108,14 +214787,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.145 0.072 199.8 +91: Time: 0.003 0.001 194.0 91: (ns/day) (hour/ns) -91: Performance: 20.284 1.183 +91: Performance: 1014.256 0.024 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (154 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -215174,9 +214853,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.132 0.066 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 22.286 1.077 +91: Performance: 1387.521 0.017 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215193,18 +214872,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 13 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.046 0.023 199.5 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 63.890 0.376 +91: Performance: 1617.378 0.015 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (103 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -215265,9 +214941,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.206 0.103 199.9 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 14.289 1.680 +91: Performance: 1393.169 0.017 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215285,14 +214961,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.217 0.109 199.9 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 13.524 1.775 +91: Performance: 1600.154 0.015 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (230 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215347,9 +215023,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.203 0.102 199.9 +91: Time: 0.003 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 14.468 1.659 +91: Performance: 1122.966 0.021 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215367,14 +215043,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.216 0.108 199.9 +91: Time: 0.002 0.001 192.8 91: (ns/day) (hour/ns) -91: Performance: 13.602 1.764 +91: Performance: 1656.964 0.014 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (234 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -215427,9 +215103,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.365 0.182 199.9 +91: Time: 0.004 0.002 195.7 91: (ns/day) (hour/ns) -91: Performance: 8.057 2.979 +91: Performance: 763.205 0.031 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215447,14 +215123,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.055 0.028 199.5 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 53.266 0.451 +91: Performance: 1202.067 0.020 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (233 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215501,9 +215177,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.128 0.064 199.9 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 22.894 1.048 +91: Performance: 1396.327 0.017 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215521,14 +215197,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 198.2 +91: Time: 0.002 0.001 193.8 91: (ns/day) (hour/ns) -91: Performance: 198.498 0.121 +91: Performance: 1230.888 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (117 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215577,9 +215253,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.226 0.113 199.9 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 13.008 1.845 +91: Performance: 1345.989 0.018 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215597,14 +215273,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.228 0.114 199.9 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 12.904 1.860 +91: Performance: 1527.546 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (247 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215655,9 +215331,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.296 0.148 199.9 +91: Time: 0.003 0.001 194.9 91: (ns/day) (hour/ns) -91: Performance: 9.919 2.420 +91: Performance: 1053.273 0.023 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215675,14 +215351,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.143 0.071 199.9 +91: Time: 0.002 0.001 193.6 91: (ns/day) (hour/ns) -91: Performance: 20.579 1.166 +91: Performance: 1437.041 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (237 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215737,9 +215413,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.139 0.069 199.9 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 21.142 1.135 +91: Performance: 1539.763 0.016 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215757,14 +215433,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.147 0.074 199.9 +91: Time: 0.002 0.001 192.6 91: (ns/day) (hour/ns) -91: Performance: 19.956 1.203 +91: Performance: 1698.069 0.014 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (156 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215825,9 +215501,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.143 0.071 199.9 +91: Time: 0.002 0.001 194.8 91: (ns/day) (hour/ns) -91: Performance: 20.558 1.167 +91: Performance: 1205.832 0.020 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215845,14 +215521,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.151 0.076 199.9 +91: Time: 0.002 0.001 192.9 91: (ns/day) (hour/ns) -91: Performance: 19.386 1.238 +91: Performance: 1654.739 0.015 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (161 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -215905,9 +215581,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.143 0.071 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 20.581 1.166 +91: Performance: 1371.154 0.018 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215925,14 +215601,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.151 0.076 199.9 +91: Time: 0.002 0.001 193.0 91: (ns/day) (hour/ns) -91: Performance: 19.385 1.238 +91: Performance: 1678.179 0.014 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (161 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -215991,9 +215667,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.168 0.084 199.9 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 17.496 1.372 +91: Performance: 1368.109 0.018 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216011,14 +215687,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.177 0.088 199.9 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 16.624 1.444 +91: Performance: 1574.391 0.015 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (186 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -216081,9 +215757,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.172 0.086 199.9 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 17.079 1.405 +91: Performance: 1313.000 0.018 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216101,14 +215777,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.181 0.090 199.9 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 16.262 1.476 +91: Performance: 1521.510 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (190 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -216163,9 +215839,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.200 0.100 199.9 +91: Time: 0.002 0.001 195.0 91: (ns/day) (hour/ns) -91: Performance: 14.701 1.633 +91: Performance: 1348.937 0.018 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216183,14 +215859,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.269 0.134 199.9 +91: Time: 0.002 0.001 193.8 91: (ns/day) (hour/ns) -91: Performance: 10.921 2.198 +91: Performance: 1491.669 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (254 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -216253,13 +215929,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 11 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.264 0.132 199.9 +91: Time: 0.002 0.001 195.8 91: (ns/day) (hour/ns) -91: Performance: 11.120 2.158 +91: Performance: 1232.612 0.019 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216276,14 +215949,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.268 0.134 199.9 +91: Time: 0.002 0.001 193.3 91: (ns/day) (hour/ns) -91: Performance: 10.960 2.190 +91: Performance: 1489.505 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (886 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (275 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216350,13 +216023,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.259 0.129 199.9 +91: Time: 0.010 0.005 198.6 91: (ns/day) (hour/ns) -91: Performance: 11.353 2.114 +91: Performance: 291.598 0.082 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216372,18 +216042,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 11 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.258 0.129 199.9 +91: Time: 0.002 0.001 193.3 91: (ns/day) (hour/ns) -91: Performance: 11.390 2.107 +91: Performance: 1344.521 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (959 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (263 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216445,9 +216112,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.244 0.122 199.9 +91: Time: 0.010 0.005 198.4 91: (ns/day) (hour/ns) -91: Performance: 12.054 1.991 +91: Performance: 290.621 0.083 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216465,14 +216132,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.238 0.119 199.9 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 12.361 1.942 +91: Performance: 1412.332 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (765 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (272 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216536,9 +216203,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.246 0.123 199.9 +91: Time: 0.010 0.005 198.0 91: (ns/day) (hour/ns) -91: Performance: 11.943 2.010 +91: Performance: 305.843 0.078 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216556,14 +216223,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.246 0.123 199.9 +91: Time: 0.002 0.001 192.7 91: (ns/day) (hour/ns) -91: Performance: 11.924 2.013 +91: Performance: 1356.660 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (767 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (278 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216619,9 +216286,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.187 0.094 199.9 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 15.702 1.528 +91: Performance: 1163.034 0.021 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216639,14 +216306,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.173 0.087 199.9 +91: Time: 0.002 0.001 192.4 91: (ns/day) (hour/ns) -91: Performance: 16.969 1.414 +91: Performance: 1431.032 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (707 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (273 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216714,9 +216381,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.167 0.084 199.9 +91: Time: 0.009 0.005 198.0 91: (ns/day) (hour/ns) -91: Performance: 17.576 1.365 +91: Performance: 316.512 0.076 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216734,14 +216401,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.170 0.085 199.9 +91: Time: 0.002 0.001 193.0 91: (ns/day) (hour/ns) -91: Performance: 17.275 1.389 +91: Performance: 1373.906 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (535 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (270 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216811,9 +216478,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.190 0.095 199.9 +91: Time: 0.010 0.005 198.1 91: (ns/day) (hour/ns) -91: Performance: 15.437 1.555 +91: Performance: 287.838 0.083 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216831,14 +216498,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.173 0.087 199.9 +91: Time: 0.002 0.001 192.8 91: (ns/day) (hour/ns) -91: Performance: 16.949 1.416 +91: Performance: 1430.700 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (536 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (284 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -216902,9 +216569,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.348 0.174 199.9 +91: Time: 0.010 0.005 198.2 91: (ns/day) (hour/ns) -91: Performance: 8.432 2.846 +91: Performance: 283.402 0.085 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216922,14 +216589,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.331 0.166 199.9 +91: Time: 0.002 0.001 192.7 91: (ns/day) (hour/ns) -91: Performance: 8.869 2.706 +91: Performance: 1461.588 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (784 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (281 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -216989,9 +216656,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.2 +91: Time: 0.008 0.004 197.9 91: (ns/day) (hour/ns) -91: Performance: 120.183 0.200 +91: Performance: 350.991 0.068 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217009,14 +216676,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.374 0.187 199.9 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 7.856 3.055 +91: Performance: 1350.711 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (773 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (276 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -217074,9 +216741,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.187 0.093 199.9 +91: Time: 0.009 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 15.721 1.527 +91: Performance: 337.068 0.071 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217094,14 +216761,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.234 0.117 199.9 +91: Time: 0.002 0.001 193.1 91: (ns/day) (hour/ns) -91: Performance: 12.560 1.911 +91: Performance: 1296.148 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (565 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (273 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -217167,9 +216834,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.250 0.125 199.9 +91: Time: 0.009 0.005 198.1 91: (ns/day) (hour/ns) -91: Performance: 11.744 2.044 +91: Performance: 309.546 0.078 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217187,14 +216854,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.257 0.129 199.9 +91: Time: 0.002 0.001 193.7 91: (ns/day) (hour/ns) -91: Performance: 11.409 2.104 +91: Performance: 1358.755 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (778 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (271 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -217264,9 +216931,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.339 0.169 199.9 +91: Time: 0.008 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 8.672 2.767 +91: Performance: 361.537 0.066 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217284,14 +216951,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.337 0.168 199.9 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 8.721 2.752 +91: Performance: 1435.032 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (940 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (272 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217353,9 +217020,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.286 0.143 199.9 +91: Time: 0.009 0.005 198.0 91: (ns/day) (hour/ns) -91: Performance: 10.257 2.340 +91: Performance: 315.669 0.076 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217373,14 +217040,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.274 0.137 199.9 +91: Time: 0.002 0.001 192.6 91: (ns/day) (hour/ns) -91: Performance: 10.703 2.242 +91: Performance: 1404.924 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (903 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (273 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217393,7 +217060,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (13432 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (3742 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217445,13 +217112,13 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 20 % of the run time was spent in pair search, +91: NOTE: 11 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.195 0.098 199.9 +91: Time: 0.002 0.001 192.3 91: (ns/day) (hour/ns) -91: Performance: 15.026 1.597 +91: Performance: 1813.540 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217467,18 +217134,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 11 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.221 0.111 199.9 +91: Time: 0.002 0.001 195.8 91: (ns/day) (hour/ns) -91: Performance: 13.291 1.806 +91: Performance: 1504.051 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (227 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217529,9 +217193,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.195 0.098 199.9 +91: Time: 0.002 0.001 191.4 91: (ns/day) (hour/ns) -91: Performance: 15.026 1.597 +91: Performance: 1832.419 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217547,18 +217211,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 13 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.202 0.101 199.9 +91: Time: 0.002 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 14.519 1.653 +91: Performance: 1415.252 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (220 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217616,13 +217277,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 13 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.199 0.100 199.9 +91: Time: 0.002 0.001 191.8 91: (ns/day) (hour/ns) -91: Performance: 14.724 1.630 +91: Performance: 1837.886 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217639,14 +217297,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.198 0.099 199.9 +91: Time: 0.002 0.001 195.8 91: (ns/day) (hour/ns) -91: Performance: 14.851 1.616 +91: Performance: 1456.750 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (217 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217695,9 +217353,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.169 0.084 199.9 +91: Time: 0.001 0.001 191.6 91: (ns/day) (hour/ns) -91: Performance: 17.394 1.380 +91: Performance: 1912.040 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217715,14 +217373,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.178 0.089 199.9 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 16.528 1.452 +91: Performance: 1466.808 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (201 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217769,9 +217427,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.142 0.071 199.8 +91: Time: 0.001 0.001 191.6 91: (ns/day) (hour/ns) -91: Performance: 20.603 1.165 +91: Performance: 1948.322 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217789,14 +217447,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.117 0.058 199.9 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 25.136 0.955 +91: Performance: 1429.041 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (147 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217851,9 +217509,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.117 0.059 199.8 +91: Time: 0.001 0.001 191.8 91: (ns/day) (hour/ns) -91: Performance: 25.013 0.960 +91: Performance: 1938.513 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217871,14 +217529,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.121 0.060 199.9 +91: Time: 0.002 0.001 194.0 91: (ns/day) (hour/ns) -91: Performance: 24.284 0.988 +91: Performance: 1502.584 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (130 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -217925,9 +217583,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.126 0.063 199.8 +91: Time: 0.002 0.001 192.4 91: (ns/day) (hour/ns) -91: Performance: 23.259 1.032 +91: Performance: 1792.433 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217945,14 +217603,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.128 0.064 199.9 +91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 22.944 1.046 +91: Performance: 1496.743 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (138 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -218007,9 +217665,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.175 0.088 199.9 +91: Time: 0.002 0.001 192.1 91: (ns/day) (hour/ns) -91: Performance: 16.780 1.430 +91: Performance: 1837.338 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218027,14 +217685,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.169 0.084 199.9 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 17.418 1.378 +91: Performance: 1500.754 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (196 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -218089,9 +217747,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.147 0.074 199.8 +91: Time: 0.001 0.001 191.4 91: (ns/day) (hour/ns) -91: Performance: 19.974 1.202 +91: Performance: 1939.123 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218109,14 +217767,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.145 0.072 199.9 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 20.279 1.183 +91: Performance: 1486.630 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (166 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -218177,9 +217835,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.183 0.092 199.9 +91: Time: 0.001 0.001 192.3 91: (ns/day) (hour/ns) -91: Performance: 16.003 1.500 +91: Performance: 1929.406 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218197,14 +217855,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.275 0.138 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 10.678 2.248 +91: Performance: 1490.947 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (248 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -218259,9 +217917,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.180 0.090 199.9 +91: Time: 0.001 0.001 192.0 91: (ns/day) (hour/ns) -91: Performance: 16.338 1.469 +91: Performance: 1960.724 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218279,14 +217937,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.185 0.092 199.9 +91: Time: 0.002 0.001 194.8 91: (ns/day) (hour/ns) -91: Performance: 15.912 1.508 +91: Performance: 1430.368 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (204 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -218338,9 +217996,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.173 0.087 199.8 +91: Time: 0.001 0.001 191.7 91: (ns/day) (hour/ns) -91: Performance: 16.944 1.416 +91: Performance: 1980.262 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218358,14 +218016,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.181 0.091 199.9 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 16.206 1.481 +91: Performance: 1504.418 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (197 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218417,9 +218075,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.174 0.087 199.9 +91: Time: 0.002 0.001 192.0 91: (ns/day) (hour/ns) -91: Performance: 16.894 1.421 +91: Performance: 1855.601 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218437,14 +218095,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.188 0.094 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 15.658 1.533 +91: Performance: 1480.556 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (200 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218504,9 +218162,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.173 0.086 199.9 +91: Time: 0.002 0.001 192.2 91: (ns/day) (hour/ns) -91: Performance: 16.985 1.413 +91: Performance: 1816.213 0.013 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218524,14 +218182,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.188 0.094 199.9 +91: Time: 0.002 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 15.621 1.536 +91: Performance: 1477.715 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (204 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218583,9 +218241,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.177 0.088 199.9 +91: Time: 0.001 0.001 191.8 91: (ns/day) (hour/ns) -91: Performance: 16.608 1.445 +91: Performance: 1932.432 0.012 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218603,14 +218261,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.180 0.090 199.9 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 16.334 1.469 +91: Performance: 1489.505 0.016 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (203 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218669,13 +218327,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 12 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.328 0.164 199.9 +91: Time: 0.007 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 8.942 2.684 +91: Performance: 401.760 0.060 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218692,14 +218347,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.270 0.135 199.9 +91: Time: 0.002 0.001 195.7 91: (ns/day) (hour/ns) -91: Performance: 10.888 2.204 +91: Performance: 1309.093 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (1007 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (277 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218758,13 +218413,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 16 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.283 0.142 199.9 +91: Time: 0.008 0.004 197.8 91: (ns/day) (hour/ns) -91: Performance: 10.365 2.316 +91: Performance: 342.712 0.070 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218781,14 +218433,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.279 0.140 199.9 +91: Time: 0.002 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 10.518 2.282 +91: Performance: 1250.628 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (1080 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (276 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -218855,13 +218507,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 14 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.258 0.129 199.9 +91: Time: 0.008 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 11.393 2.107 +91: Performance: 362.111 0.066 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218877,18 +218526,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.266 0.133 199.9 +91: Time: 0.002 0.001 195.4 91: (ns/day) (hour/ns) -91: Performance: 11.050 2.172 +91: Performance: 1187.928 0.020 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (890 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (278 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -218946,9 +218592,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.237 0.118 199.9 +91: Time: 0.008 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 12.397 1.936 +91: Performance: 386.923 0.062 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218965,18 +218611,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 14 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.230 0.115 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 12.764 1.880 +91: Performance: 1306.872 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (945 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (272 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -219032,9 +218675,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.252 0.126 199.9 +91: Time: 0.008 0.004 197.8 91: (ns/day) (hour/ns) -91: Performance: 11.634 2.063 +91: Performance: 357.384 0.067 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219052,14 +218695,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.137 0.069 199.9 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 21.434 1.120 +91: Performance: 1219.195 0.020 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (830 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (265 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -219123,9 +218766,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.193 0.096 199.9 +91: Time: 0.007 0.004 197.3 91: (ns/day) (hour/ns) -91: Performance: 15.245 1.574 +91: Performance: 387.288 0.062 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219143,14 +218786,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.142 0.071 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 20.666 1.161 +91: Performance: 1191.143 0.020 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (697 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (274 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -219206,9 +218849,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.140 0.070 199.8 +91: Time: 0.007 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 20.938 1.146 +91: Performance: 389.270 0.062 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219226,14 +218869,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.138 0.069 199.9 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 21.258 1.129 +91: Performance: 1253.172 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (470 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (271 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -219297,9 +218940,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.151 0.076 199.8 +91: Time: 0.007 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 19.418 1.236 +91: Performance: 393.020 0.061 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219317,14 +218960,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.134 0.067 199.9 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 21.854 1.098 +91: Performance: 1250.628 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (539 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (269 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219388,9 +219031,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.187 0.093 199.9 +91: Time: 0.002 0.001 191.5 91: (ns/day) (hour/ns) -91: Performance: 15.717 1.527 +91: Performance: 1567.980 0.015 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219408,14 +219051,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.181 0.091 199.9 +91: Time: 0.002 0.001 193.5 91: (ns/day) (hour/ns) -91: Performance: 16.194 1.482 +91: Performance: 1265.269 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (533 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (274 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219485,9 +219128,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.190 0.095 199.9 +91: Time: 0.009 0.005 197.8 91: (ns/day) (hour/ns) -91: Performance: 15.481 1.550 +91: Performance: 325.252 0.074 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219505,14 +219148,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.194 0.097 199.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 15.152 1.584 +91: Performance: 1254.448 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (696 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (271 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219576,9 +219219,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.202 0.101 199.9 +91: Time: 0.007 0.004 197.4 91: (ns/day) (hour/ns) -91: Performance: 14.536 1.651 +91: Performance: 396.129 0.061 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219596,14 +219239,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.136 0.068 199.9 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 21.525 1.115 +91: Performance: 1213.671 0.020 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (651 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (270 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219664,9 +219307,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.134 0.067 199.8 +91: Time: 0.002 0.001 192.2 91: (ns/day) (hour/ns) -91: Performance: 21.903 1.096 +91: Performance: 1718.916 0.014 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219684,14 +219327,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.133 0.066 199.9 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 22.114 1.085 +91: Performance: 1333.173 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (439 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (269 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219752,9 +219395,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.134 0.067 199.8 +91: Time: 0.008 0.004 197.6 91: (ns/day) (hour/ns) -91: Performance: 21.860 1.098 +91: Performance: 353.144 0.068 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219772,14 +219415,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.133 0.066 199.9 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 22.100 1.086 +91: Performance: 1213.432 0.020 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (422 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (271 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -219848,9 +219491,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.136 0.068 199.8 +91: Time: 0.008 0.004 197.8 91: (ns/day) (hour/ns) -91: Performance: 21.639 1.109 +91: Performance: 349.121 0.069 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219868,14 +219511,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.137 0.069 199.9 +91: Time: 0.002 0.001 194.0 91: (ns/day) (hour/ns) -91: Performance: 21.364 1.123 +91: Performance: 1270.226 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (423 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (274 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -219936,9 +219579,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.136 0.068 199.8 +91: Time: 0.007 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 21.622 1.110 +91: Performance: 396.078 0.061 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219956,15 +219599,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.137 0.068 199.9 +91: Time: 0.002 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 21.469 1.118 +91: Performance: 1246.075 0.019 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (442 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (12976 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (273 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (4202 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220026,9 +219669,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.174 0.087 199.9 +91: Time: 0.002 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 16.853 1.424 +91: Performance: 1303.553 0.018 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -220045,15 +219688,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.181 0.090 199.9 +91: Time: 0.002 0.001 192.1 91: (ns/day) (hour/ns) -91: Performance: 16.233 1.478 +91: Performance: 1444.453 0.017 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (193 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (193 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (8 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220114,13 +219757,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 12 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.142 0.071 199.8 +91: Time: 0.002 0.001 193.0 91: (ns/day) (hour/ns) -91: Performance: 20.684 1.160 +91: Performance: 1218.954 0.020 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -220136,24 +219776,21 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 12 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.145 0.073 199.9 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 20.243 1.186 +91: Performance: 1365.077 0.018 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (158 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (158 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (8 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (26803 ms total) +91: [==========] 94 tests from 4 test suites ran. (7997 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 26.86 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 8.02 sec test 92 Start 92: MdrunVirtualSiteTests @@ -220223,24 +219860,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.3%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.1%. +92: Average load imbalance: 11.2%. +92: The balanceable part of the MD step is 42%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 4.7%. 92: 92: -92: NOTE: 37 % of the run time was spent communicating energies, +92: NOTE: 33 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 194.2 +92: Time: 0.004 0.002 195.1 92: (ns/day) (hour/ns) -92: Performance: 475.124 0.051 +92: Performance: 403.875 0.059 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (570 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -220295,23 +219932,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 3.1%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.2%. +92: Average load imbalance: 12.6%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 4.9%. 92: 92: -92: NOTE: 33 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.1 +92: Time: 0.003 0.001 193.3 92: (ns/day) (hour/ns) -92: Performance: 658.887 0.036 +92: Performance: 556.141 0.043 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (177 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (8 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -220367,23 +220004,33 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 3.0%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.1%. +92: Average load imbalance: 14.3%. +92: The balanceable part of the MD step is 40%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 5.7%. 92: +92: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +92: in the domain decomposition. +92: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +92: You can also consider manually changing the decomposition (option -dd); +92: e.g. by using fewer domains along the box dimension in which there is +92: considerable inhomogeneity in the simulated system. 92: -92: NOTE: 27 % of the run time was spent communicating energies, +92: NOTE: 12 % of the run time was spent in domain decomposition, +92: 5 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 22 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.6 +92: Time: 0.002 0.001 191.6 92: (ns/day) (hour/ns) -92: Performance: 881.008 0.027 +92: Performance: 742.767 0.032 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (7 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220445,18 +220092,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.9 +92: Time: 0.002 0.001 192.4 92: (ns/day) (hour/ns) -92: Performance: 943.992 0.025 +92: Performance: 827.370 0.029 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220518,22 +220165,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 15 % of the run time was spent in domain decomposition, -92: 0 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: -92: NOTE: 14 % of the run time was spent communicating energies, +92: NOTE: 21 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.876 0.470 186.4 +92: Time: 0.002 0.001 191.4 92: (ns/day) (hour/ns) -92: Performance: 1.655 14.506 +92: Performance: 667.176 0.036 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (1198 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -220595,18 +220238,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 24 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 187.8 +92: Time: 0.002 0.001 190.1 92: (ns/day) (hour/ns) -92: Performance: 981.342 0.024 +92: Performance: 760.609 0.032 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (39 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220673,18 +220316,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.0 +92: Time: 0.002 0.001 191.5 92: (ns/day) (hour/ns) -92: Performance: 985.196 0.024 +92: Performance: 757.517 0.032 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (47 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220751,18 +220394,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.1 +92: Time: 0.002 0.001 190.6 92: (ns/day) (hour/ns) -92: Performance: 881.603 0.027 +92: Performance: 775.991 0.031 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (69 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -220829,18 +220472,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.3 +92: Time: 0.002 0.001 190.6 92: (ns/day) (hour/ns) -92: Performance: 917.309 0.026 +92: Performance: 775.807 0.031 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (36 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -220896,29 +220539,33 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 16.8%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 6.1%. +92: Average load imbalance: 12.1%. +92: The balanceable part of the MD step is 43%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 5.2%. 92: -92: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +92: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 92: in the domain decomposition. 92: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 92: You can also consider manually changing the decomposition (option -dd); 92: e.g. by using fewer domains along the box dimension in which there is 92: considerable inhomogeneity in the simulated system. 92: -92: NOTE: 24 % of the run time was spent communicating energies, +92: NOTE: 11 % of the run time was spent in domain decomposition, +92: 5 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 22 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.001 192.7 +92: Time: 0.002 0.001 192.4 92: (ns/day) (hour/ns) -92: Performance: 590.850 0.041 +92: Performance: 711.107 0.034 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (28 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -220973,23 +220620,27 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.9%. -92: The balanceable part of the MD step is 41%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.8%. +92: Average load imbalance: 9.3%. +92: The balanceable part of the MD step is 45%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 4.2%. 92: 92: -92: NOTE: 26 % of the run time was spent communicating energies, +92: NOTE: 11 % of the run time was spent in domain decomposition, +92: 4 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 22 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.0 +92: Time: 0.002 0.001 192.2 92: (ns/day) (hour/ns) -92: Performance: 880.532 0.027 +92: Performance: 654.918 0.037 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -221053,18 +220704,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.6 +92: Time: 0.002 0.001 191.7 92: (ns/day) (hour/ns) -92: Performance: 961.808 0.025 +92: Performance: 719.341 0.033 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (38 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -221126,18 +220777,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 24 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.2 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 959.121 0.025 +92: Performance: 684.827 0.035 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (37 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -221201,18 +220852,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.5 +92: Time: 0.002 0.001 192.5 92: (ns/day) (hour/ns) -92: Performance: 936.537 0.026 +92: Performance: 682.892 0.035 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (71 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -221274,18 +220925,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.4 +92: Time: 0.002 0.001 192.2 92: (ns/day) (hour/ns) -92: Performance: 920.285 0.026 +92: Performance: 609.283 0.039 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -221349,18 +221000,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.9 +92: Time: 0.002 0.001 192.4 92: (ns/day) (hour/ns) -92: Performance: 987.134 0.024 +92: Performance: 781.102 0.031 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (39 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221422,18 +221073,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.2 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 1001.994 0.024 +92: Performance: 786.375 0.031 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -221495,18 +221146,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.3 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 934.792 0.026 +92: Performance: 755.499 0.032 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -221578,18 +221229,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 21 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.3 +92: Time: 0.002 0.001 192.9 92: (ns/day) (hour/ns) -92: Performance: 978.252 0.025 +92: Performance: 706.333 0.034 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (41 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221649,18 +221300,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.6 +92: Time: 0.002 0.001 192.1 92: (ns/day) (hour/ns) -92: Performance: 1000.304 0.024 +92: Performance: 722.848 0.033 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (48 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (27 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221720,18 +221371,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 189.7 +92: Time: 0.002 0.001 191.7 92: (ns/day) (hour/ns) -92: Performance: 997.093 0.024 +92: Performance: 733.331 0.033 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (51 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221744,25 +221395,25 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2665 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (352 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (2672 ms total) +92: [==========] 37 tests from 2 test suites ran. (359 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 2.69 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.37 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 540.45 sec*proc (90 tests) -IntegrationTest = 302.93 sec*proc (29 tests) -MpiTest = 359.42 sec*proc (21 tests) -QuickGpuTest = 74.68 sec*proc (23 tests) -SlowGpuTest = 441.62 sec*proc (14 tests) -SlowTest = 228.94 sec*proc (14 tests) -UnitTest = 8.59 sec*proc (47 tests) +GTest = 145.35 sec*proc (90 tests) +IntegrationTest = 61.52 sec*proc (29 tests) +MpiTest = 89.39 sec*proc (21 tests) +QuickGpuTest = 17.58 sec*proc (23 tests) +SlowGpuTest = 111.57 sec*proc (14 tests) +SlowTest = 80.32 sec*proc (14 tests) +UnitTest = 3.51 sec*proc (47 tests) -Total Test time (real) = 264.84 sec +Total Test time (real) = 88.17 sec touch build-basic dh_testdir LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j12 -C build/mpi @@ -221775,144 +221426,143 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -cd 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"--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem 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CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 2%] Built target thread_mpi -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c [ 2%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 2%] Built target energyanalysis +[ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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/build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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/usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target options -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src 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-Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 8%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp @@ -222865,36 +222516,36 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include 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-funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp [ 97%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp @@ -222919,25 +222570,30 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/sessionresources.cpp /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/module.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS 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/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_system.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pysystem.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_resources.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension_resources +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pycontext_create.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" @@ -222945,14 +222601,6 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pysystem.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" @@ -222960,15 +222608,18 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/nullpotential.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/pycontext_create.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_test.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension_test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o +/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" @@ -222998,13 +222649,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -223024,151 +222675,148 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs 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'/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target release-version-info -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target internal_rpc_xdr -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target scanner +[ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -223176,65 +222824,73 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target scanner +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp -[ 0%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target options cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target options cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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'/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp @@ -223261,12 +222914,10 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include 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-funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp @@ -224108,51 +223759,51 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include 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api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd 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-I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/calculator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp @@ -224176,8 +223827,8 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp @@ -224204,133 +223855,133 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi 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/build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 0%] Built target scanner +[ 0%] Built target internal_rpc_xdr [ 1%] Built target gmx_objlib -[ 1%] Built target scanner -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target tng_io_obj [ 1%] Built target release-version-info -[ 1%] Built target internal_rpc_xdr -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -[ 2%] Built target thread_mpi -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +[ 4%] Built target lmfit_objlib +[ 6%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 4%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 4%] Built target lmfit_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 4%] Built target linearalgebra -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -[ 4%] Built target energyanalysis -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 5%] Built target options -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 8%] Built target colvars_objlib +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 8%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc +[ 8%] Built target energyanalysis +[ 8%] Built target mdrun_objlib +[ 8%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 8%] Built target mdrun_objlib [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -224355,12 +224006,12 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 60%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -224368,63 +224019,54 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 60%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 60%] Built target gmx -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.top +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target nblib -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend [ 61%] Built target gmxapi -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.top -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +[ 61%] Built target methane-water-integration make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target argon-forces-integration -[ 61%] Built target methane-water-integration -[ 61%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 61%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 +[ 61%] Built target gmxapi_extension_resources Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224440,7 +224082,10 @@ There were 2 NOTEs -Setting the LD random seed to -136340509 +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +Setting the LD random seed to -262158 Generated 3 of the 3 non-bonded parameter combinations @@ -224462,7 +224107,13 @@ This run will generate roughly 0 Mb of data make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_spc2_water_box +[ 61%] Built target gmxapi_extension_ensemblepotential cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -224475,42 +224126,45 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest_main.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/src/gmock-all.cc +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest_main.cc cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gtest_main /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests/test_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_histogram-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_bounding-test.dir/link.d "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 62%] Built target gmxapi_extension_bounding-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmock.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o" ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 61%] Built target gmock +[ 62%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake "--color=" @@ -224522,12 +224176,9 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/filematchers.cpp.o -MF CMakeFiles/testutils.dir/filematchers.cpp.o.d -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/filematchers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/testutils -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/testutils/CMakeFiles/testutils.dir/loggertest.cpp.o -MF CMakeFiles/testutils.dir/loggertest.cpp.o.d -o CMakeFiles/testutils.dir/loggertest.cpp.o -c 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src/testutils/CMakeFiles/testutils.dir/stdiohelper.cpp.o -MF CMakeFiles/testutils.dir/stdiohelper.cpp.o.d -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/stdiohelper.cpp @@ -224555,148 +224206,96 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && 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'/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 64%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 65%] Built target nblib_test_infrastructure -/usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 65%] Built target nonbonded-fep-test +[ 64%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -224704,29 +224303,28 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 65%] Built target testutils-test -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 65%] Built target plumed_applied_forces-test +[ 64%] Built target plumed_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -224734,9 +224332,33 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" @@ -224744,59 +224366,41 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 66%] Built target density_fitting_applied_forces-test +[ 65%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/fixedcapacityvector.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 66%] Built target plumed_md-test +[ 66%] Built target colvars_applied_forces-test /usr/bin/make -f 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/usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/pairlist.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 66%] Built target applied_forces-test +[ 66%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -224804,16 +224408,12 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 66%] Built target nnpot_applied_forces-test +[ 68%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/xvgtest_tests.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 66%] Built target nbnxm-gpu-test +[ 68%] Built target nbnxm-gpu-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" 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src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmebsplinetest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 68%] Built target colvars_applied_forces-test +[ 68%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -224855,18 +224467,10 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 68%] Built target onlinehelp-test-shared +[ 68%] Built target applied_forces-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -224874,56 +224478,41 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settle.cpp [ 68%] Built target domdec-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +cd 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 69%] Built target fft-test +[ 68%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -224931,52 +224520,74 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 68%] Built target awh-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && 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/build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/complex.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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target fft-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/complex.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/extensions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 70%] Built target mdrunutility-test-shared +[ 69%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/observablesreducer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/testsystem.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpmanager.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/observablesreducer.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 72%] Built target hardware-test +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -225020,12 +224631,9 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 73%] Built target ewald-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 73%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -[ 73%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 74%] Built target mdspan-test +[ 73%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -225104,15 +224702,8 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 74%] Built target timing-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 74%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 74%] Built target taskassignment-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd 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../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 76%] Built target random-test +[ 76%] Built target pull-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -225156,13 +224766,22 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp -[ 77%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +[ 76%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -225188,11 +224802,12 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 77%] Built target table-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +[ 76%] Built target pbcutil-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -225200,12 +224815,29 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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-MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 77%] Built target compat-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -225213,35 +224845,27 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/gausstransform.cpp -cd 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 78%] Built target pdb2gmx1-test +[ 76%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/mpi 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/paddedvector.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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'/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 77%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -225249,13 +224873,18 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/message_string_collector.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 78%] Built target pdb2gmx2-test +[ 78%] Built target random-test /usr/bin/make 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../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target utility-test +[ 78%] Built target topology-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -225313,18 +224942,17 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/scope_guard.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target energyanalysis-test +[ 78%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -225332,38 +224960,67 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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'/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include 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../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target options-test +[ 78%] Built target tool-test-with-leaks /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend -[ 81%] Built target correlations-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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'/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/confio.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && 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/build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 80%] Built target analysisdata-test-shared +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/mdgpugraph.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target topology-test +[ 81%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 81%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -225424,14 +225084,17 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 82%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setstarttime.cpp +[ 84%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -[ 82%] Built target minimize-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 85%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -225497,10 +225159,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 84%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -225508,31 +225170,21 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisim.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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"CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 84%] Built target mdrun-tpi-test +[ 85%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 85%] Built target math-test +[ 86%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -225540,39 +225192,22 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 86%] Built target coordinateio-test +[ 86%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp -cd 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 86%] Built target mdrun-mpi-test +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -[ 86%] Built target mdrun-multisim-replex-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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"CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 89%] Built target mdrun-io-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 89%] Built target mdrun-non-integrator-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" 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'/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -225642,18 +225298,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 89%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 89%] Built target mdrun-test +[ 92%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -225661,11 +225310,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 90%] Built target mdrun-mpi-pme-test +[ 92%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -225673,15 +225321,11 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-coordination-coupling-test +[ 92%] Built target mdrun-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -225689,13 +225333,10 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-multisim-replex-equivalence-test +[ 92%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" @@ -225703,26 +225344,27 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target fileio-test +[ 93%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 92%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp +[ 93%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" @@ -225730,12 +225372,15 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-coordination-constraints-test +[ 94%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -225743,12 +225388,10 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-coordination-basic-test +[ 94%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -225756,9 +225399,13 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/box.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 93%] Built target selection-test +[ 94%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -225766,22 +225413,23 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +cd 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 93%] Built target mdrun-vsites-test +[ 94%] Built target mdrun-vsites-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 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../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp -/usr/bin/mpicxx -g 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'/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 93%] Built target mdrun-simulator-comparison-test +[ 94%] Built target workflow-details-mpi-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -225789,15 +225437,10 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -cd 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../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 93%] Built target workflow-details-mpi-test +[ 94%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -225805,12 +225448,28 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target mdrun-coordination-constraints-test +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target workflow-details-test +[ 94%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -225818,11 +225477,17 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp +[ 94%] Built target gmxapi-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -225830,12 +225495,6 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -225843,31 +225502,27 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +[ 94%] Built target nblib-integrator-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target gmxapi-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target nblib-tpr-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 94%] Built target nblib-util-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -225876,93 +225531,84 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/typetests.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 [ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 96%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-setup-test @@ -225975,14 +225621,19 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" 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"CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[100%] Built target trajectoryanalysis-test +[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[100%] Built target nblib-listed-forces-test +[ 97%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -226051,7 +225702,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1291890701 +1: Setting the LD random seed to -319304705 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226075,14 +225726,14 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 10 % of the run time was spent in pair search, +1: NOTE: 19 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.059 0.029 199.6 +1: Time: 0.002 0.001 190.4 1: (ns/day) (hour/ns) -1: Performance: 17.271 1.390 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (368 ms) +1: Performance: 625.992 0.038 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (204 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226114,7 +225765,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -84064770 +1: Setting the LD random seed to -270019084 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226139,10 +225790,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.066 0.033 199.6 +1: Time: 0.001 0.001 188.2 1: (ns/day) (hour/ns) -1: Performance: 15.358 1.563 -1: [ OK ] GmxApiTest.RunnerBasicMD (441 ms) +1: Performance: 913.276 0.026 +1: [ OK ] GmxApiTest.RunnerBasicMD (156 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226178,7 +225829,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -319344661 +1: Setting the LD random seed to -184950917 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226203,9 +225854,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.298 0.149 199.9 +1: Time: 0.002 0.001 192.1 1: (ns/day) (hour/ns) -1: Performance: 23.767 1.010 +1: Performance: 3577.272 0.007 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226223,10 +225874,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.324 0.162 199.9 +1: Time: 0.002 0.001 192.5 1: (ns/day) (hour/ns) -1: Performance: 21.874 1.097 -1: [ OK ] GmxApiTest.RunnerReinitialize (706 ms) +1: Performance: 3479.299 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (157 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226258,7 +225909,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2147220087 +1: Setting the LD random seed to -1783210785 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226283,9 +225934,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.058 0.029 199.6 +1: Time: 0.001 0.001 187.2 1: (ns/day) (hour/ns) -1: Performance: 17.482 1.373 +1: Performance: 856.887 0.028 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -226324,11 +225975,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.060 0.030 199.6 +1: Time: 0.001 0.001 192.0 1: (ns/day) (hour/ns) -1: Performance: 16.830 1.426 +1: Performance: 830.413 0.029 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (517 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (157 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -226362,7 +226013,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1611155844 +1: Setting the LD random seed to -1091846689 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226386,13 +226037,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 18 % of the run time was spent in pair search, +1: NOTE: 15 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.133 0.067 199.8 +1: Time: 0.001 0.001 189.3 1: (ns/day) (hour/ns) -1: Performance: 12.640 1.899 +1: Performance: 1227.947 0.020 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -226409,14 +226060,14 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 36 % of the run time was spent in pair search, +1: NOTE: 10 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.062 0.031 199.7 +1: Time: 0.001 0.001 187.5 1: (ns/day) (hour/ns) -1: Performance: 10.877 2.207 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (402 ms) +1: Performance: 572.645 0.042 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (157 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226435,7 +226086,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 1878761210 +1: Setting the LD random seed to -29910529 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226456,17 +226107,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (346 ms) +1: [ OK ] GmxApiTest.SystemConstruction (147 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2783 ms total) +1: [----------] 9 tests from GmxApiTest (980 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2787 ms total) +1: [==========] 9 tests from 1 test suite ran. (989 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 2.93 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.09 sec test 2 Start 2: GmxapiMpiTests @@ -226477,16 +226128,16 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (100 ms) +2: [ OK ] GmxApiTest.AllContext (9 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (72 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (8 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: Setting the LD random seed to 1400324031 -2: [ OK ] GmxApiTest.MpiSplitContext (55 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (8 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -41197589 +2: Setting the LD random seed to -135288545 +2: Setting the LD random seed to 930831991 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226518,14 +226169,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: 2: Generated 331705 of the 331705 1-4 parameter combinations @@ -226544,6 +226195,8 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226552,8 +226205,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -226577,21 +226228,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 18 % of the run time was spent in domain decomposition, -2: 13 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 10 % of the run time was spent communicating energies, +2: NOTE: 27 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.296 0.074 399.6 +2: Time: 0.003 0.001 376.5 2: (ns/day) (hour/ns) -2: Performance: 6.823 3.517 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (816 ms) +2: Performance: 619.148 0.039 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (218 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -1434845700 -2: Setting the LD random seed to -1678381857 +2: Setting the LD random seed to -407109879 +2: Setting the LD random seed to -224921729 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226607,15 +226254,13 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: This run will generate roughly 0 Mb of data +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226625,6 +226270,8 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226633,13 +226280,13 @@ 2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226649,14 +226296,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226666,6 +226305,14 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226682,21 +226329,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 12 % of the run time was spent in domain decomposition, -2: 3 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 15 % of the run time was spent communicating energies, +2: NOTE: 33 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.637 0.162 392.7 +2: Time: 0.003 0.001 373.6 2: (ns/day) (hour/ns) -2: Performance: 3.120 7.692 -2: [ OK ] GmxApiTest.RunnerBasicMD (602 ms) +2: Performance: 688.064 0.035 +2: [ OK ] GmxApiTest.RunnerBasicMD (165 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to 2130640831 -2: Setting the LD random seed to 2140977885 +2: Setting the LD random seed to -1745438241 +2: Setting the LD random seed to -1461723153 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226712,6 +226355,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226734,17 +226385,9 @@ 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226754,6 +226397,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226762,15 +226413,7 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: 2: This run will generate roughly 0 Mb of data -2: -2: There were 2 NOTEs 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226795,10 +226438,13 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 19 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.115 0.279 399.9 +2: Time: 0.004 0.001 381.1 2: (ns/day) (hour/ns) -2: Performance: 12.709 1.888 +2: Performance: 3053.634 0.008 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226815,20 +226461,31 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 21 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.458 0.114 399.7 +2: Time: 0.005 0.001 382.7 2: (ns/day) (hour/ns) -2: Performance: 30.957 0.775 -2: [ OK ] GmxApiTest.RunnerReinitialize (838 ms) +2: Performance: 2984.052 0.008 +2: [ OK ] GmxApiTest.RunnerReinitialize (164 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -15402025 -2: Setting the LD random seed to -1111533588 +2: Setting the LD random seed to -1626219875 +2: Setting the LD random seed to -8504337 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226854,24 +226511,16 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226888,14 +226537,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226913,27 +226562,20 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 33 % of the run time was spent in domain decomposition, -2: 13 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) +2: NOTE: 31 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.251 0.063 399.4 +2: Time: 0.003 0.001 372.2 2: (ns/day) (hour/ns) -2: Performance: 8.067 2.975 +2: Performance: 753.501 0.032 2: trr version: GMX_trn_file (single precision) 2: -2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -2: Setting nsteps to 4 -2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 -2: -2: Using 2 MPI processes -2: Using 2 OpenMP threads per MPI process -2: 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +2: Setting nsteps to 4 2: Setting nsteps to 4 2: Input file: 2: Run start step 0 @@ -226969,6 +226611,12 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 +2: +2: Using 2 MPI processes +2: Using 2 OpenMP threads per MPI process +2: 2: 2: NOTE: The number of threads is not equal to the number of (logical) cpus 2: and the -pin option is set to auto: will not pin threads to cpus. @@ -226979,24 +226627,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 18 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 11 % of the run time was spent communicating energies, +2: NOTE: 35 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.112 0.028 399.0 +2: Time: 0.002 0.001 375.0 2: (ns/day) (hour/ns) -2: Performance: 18.061 1.329 +2: Performance: 832.040 0.029 2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (415 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (166 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -84182049 -2: Setting the LD random seed to -541335622 +2: Setting the LD random seed to -1109606406 +2: Setting the LD random seed to -1484931590 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227012,6 +226657,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227020,15 +226673,15 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: There were 2 NOTEs 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -227036,16 +226689,8 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: 2: This run will generate roughly 0 Mb of data 2: -2: There were 2 NOTEs -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227090,22 +226735,22 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 20.0%. -2: The balanceable part of the MD step is 4%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.8%. +2: Average load imbalance: 17.2%. +2: The balanceable part of the MD step is 9%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 1.6%. 2: 2: -2: NOTE: 38 % of the run time was spent in domain decomposition, -2: 14 % of the run time was spent in pair search, +2: NOTE: 24 % of the run time was spent in domain decomposition, +2: 11 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 9 % of the run time was spent communicating energies, +2: NOTE: 22 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.100 0.275 399.9 +2: Time: 0.004 0.001 380.9 2: (ns/day) (hour/ns) -2: Performance: 3.066 7.828 +2: Performance: 808.070 0.030 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -227125,26 +226770,26 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 20.3%. -2: The balanceable part of the MD step is 5%, load imbalance is computed from this. +2: Average load imbalance: 13.7%. +2: The balanceable part of the MD step is 8%, load imbalance is computed from this. 2: Part of the total run time spent waiting due to load imbalance: 1.1%. 2: 2: -2: NOTE: 41 % of the run time was spent in domain decomposition, -2: 18 % of the run time was spent in pair search, +2: NOTE: 19 % of the run time was spent in domain decomposition, +2: 8 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 15 % of the run time was spent communicating energies, +2: NOTE: 27 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.267 0.067 399.6 +2: Time: 0.003 0.001 373.1 2: (ns/day) (hour/ns) -2: Performance: 5.042 4.760 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (734 ms) +2: Performance: 446.132 0.054 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (169 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 2147481791 -2: Setting the LD random seed to -709376697 +2: Setting the LD random seed to -1623277687 +2: Setting the LD random seed to -313065505 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227160,6 +226805,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227170,29 +226823,21 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227204,14 +226849,6 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227219,17 +226856,25 @@ 2: 2: 2: There were 2 NOTEs -2: [ OK ] GmxApiTest.SystemConstruction (299 ms) +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: [ OK ] GmxApiTest.SystemConstruction (152 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (4029 ms total) +2: [----------] 13 tests from GmxApiTest (1065 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (4128 ms total) +2: [==========] 13 tests from 1 test suite ran. (1077 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 5.27 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 1.28 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -227257,7 +226902,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -33587270 +3: Setting the LD random seed to -83902597 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227278,7 +226923,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (342 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (170 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -227297,7 +226942,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -117703191 +3: Setting the LD random seed to 653786550 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227318,13 +226963,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (397 ms) -3: [----------] 2 tests from GmxApiTest (740 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (147 ms) +3: [----------] 2 tests from GmxApiTest (317 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (744 ms total) +3: [==========] 2 tests from 1 test suite ran. (322 ms total) 3: [ PASSED ] 2 tests. - 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.96 sec + 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.41 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -227335,8 +226980,8 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -1533298851 -4: Setting the LD random seed to -36242563 +4: Setting the LD random seed to 1862172647 +4: Setting the LD random seed to -170296369 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227352,14 +226997,6 @@ 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227370,23 +227007,6 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: -4: -4: NOTE 1 [file spc_and_methane.top, line 33]: -4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -4: the time step of 2.0e-03 ps. -4: Maybe you forgot to change the constraints mdp option. -4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227395,15 +227015,6 @@ 4: 4: There were 2 NOTEs 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: -4: This run will generate roughly 0 Mb of data 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -227411,16 +227022,6 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (399 ms) -4: Setting the LD random seed to -808731266 -4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to 922508783 -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 -4: Generating 1-4 interactions: fudge = 0.5 -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -227440,6 +227041,14 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -227447,14 +227056,24 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (203 ms) +4: [ RUN ] GmxApiTest.CreateApiWorkflow +4: Setting the LD random seed to -271198650 +4: Setting the LD random seed to -1107306498 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 +4: Generating 1-4 interactions: fudge = 0.5 4: +4: Generated 331705 of the 331705 1-4 parameter combinations 4: +4: Excluding 2 bonded neighbours molecule type 'SOL' 4: -4: There were 2 NOTEs +4: Excluding 3 bonded neighbours molecule type 'methane' +4: +4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -227472,6 +227091,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227482,6 +227109,16 @@ 4: 4: This run will generate roughly 0 Mb of data 4: +4: NOTE 1 [file spc_and_methane.top, line 33]: +4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +4: the time step of 2.0e-03 ps. +4: Maybe you forgot to change the constraints mdp option. +4: +4: Number of degrees of freedom in T-Coupling group System is 18.00 +4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227489,13 +227126,21 @@ 4: 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (283 ms) -4: [----------] 2 tests from GmxApiTest (686 ms total) +4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: [ OK ] GmxApiTest.CreateApiWorkflow (151 ms) +4: [----------] 2 tests from GmxApiTest (354 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (701 ms total) +4: [==========] 2 tests from 1 test suite ran. (366 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.30 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.56 sec test 5 Start 5: NbLibListedForcesTests @@ -227520,8 +227165,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (22 ms) -5: [----------] 8 tests from NBlibTest (23 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (29 ms) +5: [----------] 8 tests from NBlibTest (30 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -227578,8 +227223,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (32 ms) -5: [----------] 1 test from LinearChainDataFixture (32 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +5: [----------] 1 test from LinearChainDataFixture (0 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -227659,9 +227304,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (57 ms total) +5: [==========] 44 tests from 22 test suites ran. (35 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.25 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.13 sec test 6 Start 6: NbLibSamplesTestArgon @@ -227672,7 +227317,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.12 sec + 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.07 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -227681,7 +227326,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324894 z -80.600098 - 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.17 sec + 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.06 sec test 8 Start 8: NbLibUtilTests @@ -227734,7 +227379,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/96 Test #8: NbLibUtilTests ............................... Passed 0.15 sec + 8/96 Test #8: NbLibUtilTests ............................... Passed 0.09 sec test 9 Start 9: NbLibSetupTests @@ -227828,7 +227473,7 @@ 9: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 9: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 9: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -9: [----------] 41 tests from NBlibTest (1 ms total) +9: [----------] 41 tests from NBlibTest (2 ms total) 9: 9: [----------] 15 tests from NbnxmSetupTest 9: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -227869,9 +227514,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (1 ms total) +9: [==========] 57 tests from 3 test suites ran. (2 ms total) 9: [ PASSED ] 57 tests. - 9/96 Test #9: NbLibSetupTests .............................. Passed 0.36 sec + 9/96 Test #9: NbLibSetupTests .............................. Passed 0.10 sec test 10 Start 10: NbLibTprTests @@ -227916,7 +227561,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (27 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (6 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -227962,7 +227607,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (8 ms) +10: [ OK ] TprReaderTest.Spc2Reads (4 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -227998,7 +227643,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -228034,13 +227679,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (11 ms) -10: [----------] 4 tests from TprReaderTest (55 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) +10: [----------] 4 tests from TprReaderTest (27 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (63 ms total) +10: [==========] 4 tests from 1 test suite ran. (33 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.32 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.13 sec test 11 Start 11: NbLibIntegrationTests @@ -228090,12 +227735,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (3 ms total) +11: [----------] 20 tests from NBlibTest (4 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (3 ms total) +11: [==========] 20 tests from 1 test suite ran. (4 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.34 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.09 sec test 12 Start 12: NbLibIntegratorTests @@ -228112,7 +227757,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.36 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.09 sec test 13 Start 13: TestUtilsUnitTests @@ -228295,7 +227940,7 @@ 13: [----------] Global test environment tear-down 13: [==========] 75 tests from 7 test suites ran. (5 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.26 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.09 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -228312,7 +227957,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.59 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.19 sec test 15 Start 15: UtilityUnitTests @@ -229357,12 +229002,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (4 ms total) +15: [==========] 420 tests from 65 test suites ran. (6 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/96 Test #15: UtilityUnitTests ............................. Passed 0.15 sec +15/96 Test #15: UtilityUnitTests ............................. Passed 0.11 sec test 16 Start 16: UtilityMpiUnitTests @@ -229373,15 +229018,15 @@ 16: [----------] Global test environment set-up. 16: [----------] 2 tests from PhysicalNodeCommunicatorTest 16: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (4 ms) +16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 16: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -16: [----------] 2 tests from PhysicalNodeCommunicatorTest (4 ms total) +16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 2 tests from 1 test suite ran. (4 ms total) +16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.60 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.19 sec test 17 Start 17: GmxlibTests @@ -229436,7 +229081,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (8 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 @@ -229535,7 +229180,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -229553,9 +229198,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (13 ms total) +17: [==========] 78 tests from 2 test suites ran. (10 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.21 sec +17/96 Test #17: GmxlibTests .................................. Passed 0.11 sec test 18 Start 18: MdlibUnitTest @@ -229719,11 +229364,11 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (12 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (13 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -229752,7 +229397,7 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (34 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -229763,7 +229408,7 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 @@ -229777,7 +229422,7 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (4 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) @@ -229787,7 +229432,7 @@ 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (25 ms total) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (13 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -229907,7 +229552,7 @@ 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/16 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 -18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 (4 ms) +18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/17 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/18 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/19 @@ -229918,7 +229563,7 @@ 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 (0 ms) 18: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 18: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 (0 ms) -18: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (5 ms total) +18: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (0 ms total) 18: 18: [----------] 17 tests from WithParameters/LangevinTest 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/0 @@ -229971,7 +229616,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (10 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -229985,12 +229630,12 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (9 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (28 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230050,7 +229695,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (2 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 @@ -230273,7 +229918,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (6 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (4 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -230433,7 +230078,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (20 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 @@ -230556,7 +230201,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (24 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -230708,7 +230353,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (10 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 @@ -230839,7 +230484,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (14 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -231122,7 +230767,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231130,7 +230775,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (15 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 @@ -231228,7 +230873,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (3 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 @@ -231405,7 +231050,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (23 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231688,7 +231333,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (3 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (5 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231698,7 +231343,7 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (17 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 @@ -231717,12 +231362,12 @@ 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (21 ms total) +18: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (196 ms total) +18: [==========] 1032 tests from 27 test suites ran. (79 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.38 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 0.23 sec test 19 Start 19: AwhTest @@ -231747,15 +231392,15 @@ 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood -19: [ OK ] biasGridTest.neighborhood (0 ms) -19: [----------] 1 test from biasGridTest (0 ms total) +19: [ OK ] biasGridTest.neighborhood (1 ms) +19: [----------] 1 test from biasGridTest (1 ms total) 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -231774,7 +231419,7 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -231790,14 +231435,14 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (5 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (5 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (5 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (23 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -231805,13 +231450,13 @@ 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (16 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (19 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (37 ms total) +19: [==========] 25 tests from 9 test suites ran. (52 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.11 sec +19/96 Test #19: AwhTest ...................................... Passed 0.14 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -231871,7 +231516,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.09 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.07 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -231916,7 +231561,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to 2147090134 +21: Setting the LD random seed to 1073067063 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -231929,7 +231574,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -231954,7 +231599,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to 1207680207 +21: Setting the LD random seed to 2137996783 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -231967,7 +231612,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (10 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -231992,7 +231637,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -1210483204 +21: Setting the LD random seed to 2078276343 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232005,7 +231650,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -232030,7 +231675,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -167789069 +21: Setting the LD random seed to -524395 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232052,7 +231697,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (15 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -232088,7 +231733,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to 1710997430 +21: Setting the LD random seed to -34087396 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232112,7 +231757,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (15 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -232136,7 +231781,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -33588226 +21: Setting the LD random seed to -1109930177 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -232150,8 +231795,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (10 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (58 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (35 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -232172,7 +231817,7 @@ 21: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 21: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -21: [----------] 9 tests from QMMMOptionsTest (0 ms total) +21: [----------] 9 tests from QMMMOptionsTest (1 ms total) 21: 21: [----------] 1 test from QMMMForceProviderTest 21: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -232185,9 +231830,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (59 ms total) +21: [==========] 21 tests from 5 test suites ran. (37 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.18 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.13 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -232234,7 +231879,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -286007829 +22: Setting the LD random seed to 2080371975 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232277,7 +231922,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -960530953 +22: Setting the LD random seed to -298257 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232290,7 +231935,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -232315,7 +231960,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -42665990 +22: Setting the LD random seed to -284821825 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232328,7 +231973,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -232353,7 +231998,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -1247936777 +22: Setting the LD random seed to -203423746 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232366,7 +232011,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (7 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232391,7 +232036,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -319840617 +22: Setting the LD random seed to -814088865 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232404,12 +232049,12 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms) 22: [----------] 4 tests from ColvarsPreProcessorTest (19 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot -22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (2 ms) +22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) 22: [ RUN ] ColvarsForceProviderTest.SimpleInputs 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: @@ -232434,7 +232079,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -16777799 +22: Setting the LD random seed to 645332463 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232447,7 +232092,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -232472,7 +232117,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -16793739 +22: Setting the LD random seed to -295780781 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232485,7 +232130,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (11 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -232510,7 +232155,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -6295809 +22: Setting the LD random seed to 2130701851 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232523,7 +232168,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (50 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232548,7 +232193,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -17302535 +22: Setting the LD random seed to 1978626009 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232570,13 +232215,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (29 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (97 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (24 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (44 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (124 ms total) +22: [==========] 16 tests from 4 test suites ran. (72 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.25 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.17 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -232726,7 +232371,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -278134993 +23: Setting the LD random seed to -785404187 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232739,7 +232384,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1140910185 +23: Setting the LD random seed to -357800801 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232759,7 +232404,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -362021449 +23: Setting the LD random seed to 2101304523 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232779,7 +232424,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 2129460699 +23: Setting the LD random seed to -1140867329 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232797,7 +232442,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1078525955 +23: Setting the LD random seed to 729741559 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232809,7 +232454,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 1677719743 +23: Setting the LD random seed to 2129607167 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -232834,13 +232479,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (335 ms) -23: [----------] 8 tests from PlumedOptionsTest (336 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (194 ms) +23: [----------] 8 tests from PlumedOptionsTest (195 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (336 ms total) +23: [==========] 8 tests from 1 test suite ran. (195 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.59 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.28 sec test 24 Start 24: PlumedMDTests @@ -232861,12 +232506,12 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (3 ms total) +24: [==========] 2 tests from 1 test suite ran. (4 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -24/96 Test #24: PlumedMDTests ................................ Passed 0.17 sec +24/96 Test #24: PlumedMDTests ................................ Passed 0.08 sec test 25 Start 25: NNPotAppliedForcesUnitTest @@ -232920,7 +232565,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to 1820065533 +25: Setting the LD random seed to -436772882 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -232933,7 +232578,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (15 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -232958,7 +232603,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to -335544329 +25: Setting the LD random seed to 1916696062 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -232971,7 +232616,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (18 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -232996,7 +232641,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to -1208090737 +25: Setting the LD random seed to -805717069 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233018,7 +232663,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (15 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (10 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -233054,7 +232699,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to -1312802 +25: Setting the LD random seed to -50332165 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233078,8 +232723,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (23 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (73 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (11 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (30 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -233087,9 +232732,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (73 ms total) +25: [==========] 12 tests from 4 test suites ran. (31 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.21 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.13 sec test 26 Start 26: AppliedForcesUnitTest @@ -233110,7 +232755,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.12 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.09 sec test 27 Start 27: ListedForcesTest @@ -233202,7 +232847,7 @@ 27: [ RUN ] Angle/ListedForcesTest.Ifunc/14 27: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/15 -27: [ OK ] Angle/ListedForcesTest.Ifunc/15 (12 ms) +27: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/16 27: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/17 @@ -233237,7 +232882,7 @@ 27: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/32 27: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -27: [----------] 33 tests from Angle/ListedForcesTest (15 ms total) +27: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) 27: 27: [----------] 18 tests from Dihedral/ListedForcesTest 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -233276,7 +232921,7 @@ 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) +27: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -233298,12 +232943,12 @@ 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 27: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -27: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (12 ms) +27: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 27: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 27: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from Polarize/ListedForcesTest (12 ms total) +27: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 27: 27: [----------] 18 tests from Restraints/ListedForcesTest 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -233342,7 +232987,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -233403,17 +233048,17 @@ 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 -27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (8 ms) +27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (8 ms total) +27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (44 ms total) +27: [==========] 132 tests from 9 test suites ran. (14 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.25 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.10 sec test 28 Start 28: NbnxmTests @@ -233503,29 +233148,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (12 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (6 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -233695,29 +233340,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (11 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (6 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (11 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (11 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233743,29 +233388,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (7 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233791,27 +233436,27 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (18 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (5 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (6 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom @@ -233983,27 +233628,27 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (6 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom @@ -234031,25 +233676,25 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (14 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -234059,7 +233704,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (5 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB @@ -234083,17 +233728,17 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB @@ -234103,15 +233748,15 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (9 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (9 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (5 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch @@ -234123,11 +233768,11 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom @@ -234151,7 +233796,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch @@ -234159,13 +233804,13 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB @@ -234195,29 +233840,29 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (5 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch @@ -234231,7 +233876,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234594,10 +234239,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (792 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (363 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (793 ms total) +28: [==========] 383 tests from 4 test suites ran. (363 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234798,7 +234443,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 1.00 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.46 sec test 29 Start 29: NbnxmGpuTests @@ -234808,7 +234453,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.20 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 0.09 sec test 30 Start 30: CommandLineUnitTests @@ -234957,12 +234602,12 @@ 30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -30: [----------] 22 tests from ParseCommonArgsTest (0 ms total) +30: [----------] 22 tests from ParseCommonArgsTest (1 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 60 tests from 7 test suites ran. (4 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.13 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.08 sec test 31 Start 31: DomDecTests @@ -234998,7 +234643,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.11 sec +31/96 Test #31: DomDecTests .................................. Passed 0.07 sec test 32 Start 32: DomDecMpiTests @@ -235015,13 +234660,13 @@ 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (15 ms) -32: [----------] 4 tests from HaloExchangeTest (128 ms total) +32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +32: [----------] 4 tests from HaloExchangeTest (0 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 4 tests from 1 test suite ran. (128 ms total) +32: [==========] 4 tests from 1 test suite ran. (0 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 0.64 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 0.21 sec test 33 Start 33: EwaldUnitTests @@ -235047,13 +234692,13 @@ 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (15 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread @@ -235061,11 +234706,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -235075,19 +234720,19 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (8 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (4 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread @@ -235095,11 +234740,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (10 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -235115,7 +234760,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (7 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline @@ -235131,7 +234776,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -235149,7 +234794,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread @@ -235163,7 +234808,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (4 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline @@ -235179,7 +234824,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (7 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread @@ -235189,7 +234834,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -235197,13 +234842,13 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -235261,8 +234906,8 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (143 ms total) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (95 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235521,7 +235166,7 @@ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (9 ms total) +33: [----------] 64 tests from Pme_SolveTest (8 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235652,7 +235297,7 @@ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -236189,7 +235834,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (10 ms total) +33: [----------] 72 tests from Pme_GatherTest (9 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -236208,7 +235853,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 @@ -236220,9 +235865,9 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 @@ -236230,7 +235875,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 @@ -236238,7 +235883,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 @@ -236248,15 +235893,15 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (24 ms total) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (21 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (204 ms total) +33: [==========] 407 tests from 9 test suites ran. (150 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236355,7 +236000,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.53 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.25 sec test 34 Start 34: FFTUnitTests @@ -236366,15 +236011,15 @@ 34: [----------] Global test environment set-up. 34: [----------] 2 tests from ManyFFTTest 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms) +34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (3 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) -34: [----------] 2 tests from ManyFFTTest (18 ms total) +34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (5 ms) +34: [----------] 2 tests from ManyFFTTest (9 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test -34: [ OK ] FFTTest.Real2DLength18_15Test (1 ms) -34: [----------] 1 test from FFTTest (1 ms total) +34: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +34: [----------] 1 test from FFTTest (2 ms total) 34: 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -236384,9 +236029,9 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (8 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -236394,10 +236039,10 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (11 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (24 ms total) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (12 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -236407,9 +236052,9 @@ 34: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (46 ms total) +34: [==========] 15 tests from 4 test suites ran. (26 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.15 sec +34/96 Test #34: FFTUnitTests ................................. Passed 0.12 sec test 35 Start 35: GpuUtilsUnitTests @@ -236621,7 +236266,7 @@ 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (0 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.13 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.08 sec test 36 Start 36: HardwareUnitTests @@ -236637,14 +236282,14 @@ 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute -36: [ OK ] HardwareTopologyTest.Execute (3 ms) +36: [ OK ] HardwareTopologyTest.Execute (4 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (3 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (4 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (5 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (8 ms) -36: [----------] 4 tests from HardwareTopologyTest (30 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (4 ms) +36: [----------] 4 tests from HardwareTopologyTest (19 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236659,20 +236304,20 @@ 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (8 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (10 ms total) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -236681,37 +236326,37 @@ 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (4 ms) +36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (5 ms total) +36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (9 ms) -36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (9 ms total) +36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (61 ms total) +36: [==========] 22 tests from 10 test suites ran. (33 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.22 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.12 sec test 37 Start 37: MathUnitTests @@ -236829,18 +236474,18 @@ 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (29 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (15 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (26 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationCorrect 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (62 ms total) +37: [----------] 14 tests from DensitySimilarityTest (34 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -236919,7 +236564,7 @@ 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -37: [----------] 21 tests from FunctionTest (0 ms total) +37: [----------] 21 tests from FunctionTest (1 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -237159,10 +236804,10 @@ 37: 37: [----------] 2 tests from NelderMead 37: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -37: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (30 ms) +37: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (14 ms) 37: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 37: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -37: [----------] 2 tests from NelderMead (30 ms total) +37: [----------] 2 tests from NelderMead (15 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 37: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -237500,9 +237145,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (96 ms total) +37: [==========] 328 tests from 41 test suites ran. (53 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.31 sec +37/96 Test #37: MathUnitTests ................................ Passed 0.15 sec test 38 Start 38: MdrunUtilityUnitTests @@ -237551,7 +237196,7 @@ 38: NOTE: Affinity setting failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (7 ms) +38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -237559,12 +237204,12 @@ 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -38: [----------] 17 tests from ThreadAffinityTest (10 ms total) +38: [----------] 17 tests from ThreadAffinityTest (2 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 21 tests from 2 test suites ran. (10 ms total) +38: [==========] 21 tests from 2 test suites ran. (2 ms total) 38: [ PASSED ] 21 tests. -38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.17 sec +38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.09 sec test 39 Start 39: MdrunUtilityMpiUnitTests @@ -237575,9 +237220,9 @@ 39: [----------] Global test environment set-up. 39: [----------] 6 tests from ThreadAffinityMultiRankTest 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (75 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (16 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 39: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled @@ -237586,29 +237231,29 @@ 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -39: [----------] 6 tests from ThreadAffinityMultiRankTest (115 ms total) +39: [----------] 6 tests from ThreadAffinityMultiRankTest (2 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (87 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (88 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (85 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (92 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (77 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (76 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (92 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (779 ms total) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (2 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (895 ms total) +39: [==========] 13 tests from 2 test suites ran. (5 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 1.49 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.20 sec test 40 Start 40: MDSpanTests @@ -237705,7 +237350,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. -40/96 Test #40: MDSpanTests .................................. Passed 0.10 sec +40/96 Test #40: MDSpanTests .................................. Passed 0.09 sec test 41 Start 41: MdtypesUnitTest @@ -237740,8 +237385,8 @@ 41: [ RUN ] CheckpointDataTest.SingleDataTest 41: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest -41: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -41: [----------] 2 tests from CheckpointDataTest (3 ms total) +41: [ OK ] CheckpointDataTest.MultiDataTest (4 ms) +41: [----------] 2 tests from CheckpointDataTest (5 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -237894,7 +237539,7 @@ 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 41: 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -237930,9 +237575,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (3 ms total) +41: [==========] 97 tests from 7 test suites ran. (6 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 0.22 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 0.10 sec test 42 Start 42: OnlineHelpUnitTests @@ -238000,7 +237645,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 22 tests from 4 test suites ran. (1 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.31 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.09 sec test 43 Start 43: OptionsUnitTests @@ -238288,9 +237933,9 @@ 43: [----------] 7 tests from TreeValueSupportTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 112 tests from 18 test suites ran. (2 ms total) +43: [==========] 112 tests from 18 test suites ran. (4 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.15 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.10 sec test 44 Start 44: PbcutilUnitTest @@ -238386,12 +238031,12 @@ 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) +44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 37 tests from 5 test suites ran. (3 ms total) +44: [==========] 37 tests from 5 test suites ran. (5 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.14 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.10 sec test 45 Start 45: RandomUnitTests @@ -238519,9 +238164,9 @@ 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 44 tests from 10 test suites ran. (1 ms total) +45: [==========] 44 tests from 10 test suites ran. (2 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.12 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.09 sec test 46 Start 46: RestraintTests @@ -238538,7 +238183,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.15 sec +46/96 Test #46: RestraintTests ............................... Passed 0.09 sec test 47 Start 47: TableUnitTests @@ -238553,7 +238198,7 @@ 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 -47: [ OK ] SplineTableTest/0.LJ12 (9 ms) +47: [ OK ] SplineTableTest/0.LJ12 (8 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection 47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -238561,14 +238206,14 @@ 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (15 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions -47: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) +47: [ OK ] SplineTableTest/0.ThreeFunctions (17 ms) 47: [ RUN ] SplineTableTest/0.Simd -47: [ OK ] SplineTableTest/0.Simd (2 ms) +47: [ OK ] SplineTableTest/0.Simd (3 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions 47: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) -47: [----------] 10 tests from SplineTableTest/0 (64 ms total) +47: [----------] 10 tests from SplineTableTest/0 (59 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -238576,7 +238221,7 @@ 47: [ RUN ] SplineTableTest/1.Sinc 47: [ OK ] SplineTableTest/1.Sinc (0 ms) 47: [ RUN ] SplineTableTest/1.LJ12 -47: [ OK ] SplineTableTest/1.LJ12 (8 ms) +47: [ OK ] SplineTableTest/1.LJ12 (0 ms) 47: [ RUN ] SplineTableTest/1.PmeCorrection 47: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -238591,12 +238236,12 @@ 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions 47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -47: [----------] 10 tests from SplineTableTest/1 (15 ms total) +47: [----------] 10 tests from SplineTableTest/1 (8 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (79 ms total) +47: [==========] 20 tests from 2 test suites ran. (68 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.33 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.16 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238620,7 +238265,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.11 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.09 sec test 49 Start 49: GmxTimingTests @@ -238639,15 +238284,15 @@ 49: [ RUN ] TimingTest.SubElementNoCountingWorks 49: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 49: [ RUN ] TimingTest.RunWallCycle -49: [ OK ] TimingTest.RunWallCycle (10 ms) +49: [ OK ] TimingTest.RunWallCycle (1 ms) 49: [ RUN ] TimingTest.RunWallCycleSub 49: [ OK ] TimingTest.RunWallCycleSub (0 ms) -49: [----------] 6 tests from TimingTest (10 ms total) +49: [----------] 6 tests from TimingTest (1 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 6 tests from 1 test suite ran. (10 ms total) +49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.15 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.09 sec test 50 Start 50: TopologyTest @@ -238725,8 +238370,8 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteAndReadIndexWorks (9 ms) -50: [----------] 3 tests from IndexTest (13 ms total) +50: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) +50: [----------] 3 tests from IndexTest (6 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -238773,7 +238418,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (0 ms total) +50: [----------] 13 tests from StringTableTest (1 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -238863,7 +238508,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (5 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 @@ -239020,15 +238665,15 @@ 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (10 ms total) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (6 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (25 ms total) +50: [==========] 153 tests from 10 test suites ran. (15 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.16 sec +50/96 Test #50: TopologyTest ................................. Passed 0.11 sec test 51 Start 51: PullTest @@ -239063,7 +238708,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.08 sec +51/96 Test #51: PullTest ..................................... Passed 0.09 sec test 52 Start 52: SimdUnitTests @@ -239482,7 +239127,7 @@ 52: [ RUN ] SimdMathTest.exp2Unsafe 52: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 52: [ RUN ] SimdMathTest.exp -52: [ OK ] SimdMathTest.exp (8 ms) +52: [ OK ] SimdMathTest.exp (0 ms) 52: [ RUN ] SimdMathTest.expUnsafe 52: [ OK ] SimdMathTest.expUnsafe (0 ms) 52: [ RUN ] SimdMathTest.pow @@ -239548,7 +239193,7 @@ 52: [ RUN ] SimdMathTest.sinSingleAccuracy 52: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.cosSingleAccuracy -52: [ OK ] SimdMathTest.cosSingleAccuracy (8 ms) +52: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.tanSingleAccuracy 52: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.asinSingleAccuracy @@ -239563,7 +239208,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (29 ms total) +52: [----------] 56 tests from SimdMathTest (19 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239715,9 +239360,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (31 ms total) +52: [==========] 288 tests from 22 test suites ran. (20 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.16 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.11 sec test 53 Start 53: CompatibilityHelpersTests @@ -239765,7 +239410,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.12 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.09 sec test 54 Start 54: GmxAnaTest @@ -239806,7 +239451,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (486 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (426 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -239821,8 +239466,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (212 ms) -54: [----------] 2 tests from GmxChiTest (813 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (203 ms) +54: [----------] 2 tests from GmxChiTest (700 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -239956,7 +239601,7 @@ 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (6 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240087,7 +239732,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240110,7 +239755,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240134,12 +239779,12 @@ 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (17 ms total) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (841 ms total) +54: [==========] 31 tests from 4 test suites ran. (721 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 0.93 sec +54/96 Test #54: GmxAnaTest ................................... Passed 0.81 sec test 55 Start 55: GmxPreprocessTests @@ -240155,7 +239800,7 @@ 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works -55: [ OK ] GenconfTest.nbox_Works (1 ms) +55: [ OK ] GenconfTest.nbox_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works @@ -240174,7 +239819,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (2 ms total) +55: [----------] 4 tests from GenconfTest (1 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -240224,7 +239869,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -74250 +55: Setting the LD random seed to -304152577 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240244,7 +239889,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (289 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (160 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -240276,7 +239921,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to -1096294549 +55: Setting the LD random seed to 2012839835 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240293,8 +239938,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (277 ms) -55: [----------] 2 tests from GenionTest (567 ms total) +55: [ OK ] GenionTest.NoIonPlacement (144 ms) +55: [----------] 2 tests from GenionTest (304 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240312,8 +239957,8 @@ 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' -55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) -55: [----------] 1 test from GenRestrTest (0 ms total) +55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +55: [----------] 1 test from GenRestrTest (1 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -240382,7 +240027,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -55: Setting the LD random seed to 796684287 +55: Setting the LD random seed to -239644936 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240390,7 +240035,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -644087811 +55: Setting gen_seed to -419695945 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240406,7 +240051,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (14 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -240436,7 +240081,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -134358024 +55: Setting the LD random seed to -33554433 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240444,7 +240089,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1753227301 +55: Setting gen_seed to -50335746 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240463,7 +240108,7 @@ 55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (17 ms total) +55: [----------] 3 tests from GromppDirectiveTest (5 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240497,7 +240142,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 55: 55: Output configuration contains 8 atoms in 4 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (4 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 55: Initialising inter-atomic distances... 55: @@ -240636,7 +240281,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (14 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240673,7 +240318,7 @@ 55: 55: Output configuration contains 6 atoms in 3 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -55: [----------] 6 tests from InsertMoleculesTest (22 ms total) +55: [----------] 6 tests from InsertMoleculesTest (5 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240715,7 +240360,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (4 ms) +55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 55: [ RUN ] GetIrTest.RejectsValueWithoutKey 55: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 55: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -240733,7 +240378,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsEmptyLines (9 ms) +55: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -240790,7 +240435,7 @@ 55: compressibility must be > 0 when using pressure coupling Berendsen 55: 55: -55: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) +55: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstdhdl 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -240835,7 +240480,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (4 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: @@ -240860,7 +240505,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsMimic (2 ms) +55: [ OK ] GetIrTest.AcceptsMimic (1 ms) 55: [ RUN ] GetIrTest.AcceptsTransformationCoord 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -240885,7 +240530,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) +55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 55: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -240923,7 +240568,7 @@ 55: 55: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (3 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep @@ -240948,7 +240593,7 @@ 55: after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -240966,7 +240611,7 @@ 55: simulation after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -240979,8 +240624,8 @@ 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -55: [----------] 35 tests from GetIrTest (68 ms total) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +55: [----------] 35 tests from GetIrTest (39 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -241023,7 +240668,7 @@ 55: Density : 1056.36 (g/l) 55: Number of solvent molecules: 47 55: -55: [ OK ] SolvateTest.cs_box_Works (3 ms) +55: [ OK ] SolvateTest.cs_box_Works (2 ms) 55: [ RUN ] SolvateTest.cs_cp_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241066,7 +240711,7 @@ 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: -55: [ OK ] SolvateTest.cs_cp_Works (12 ms) +55: [ OK ] SolvateTest.cs_cp_Works (10 ms) 55: [ RUN ] SolvateTest.cs_cp_p_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241111,7 +240756,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (10 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241155,7 +240800,7 @@ 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: -55: [ OK ] SolvateTest.shell_Works (8 ms) +55: [ OK ] SolvateTest.shell_Works (6 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241202,7 +240847,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (47 ms) +55: [ OK ] SolvateTest.update_Topology_Works (43 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -241243,8 +240888,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (6 ms) -55: [----------] 6 tests from SolvateTest (91 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) +55: [----------] 6 tests from SolvateTest (77 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241542,7 +241187,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (12 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241572,7 +241217,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241608,7 +241253,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241681,7 +241326,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241720,7 +241365,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241805,7 +241450,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (5 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241845,7 +241490,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241945,7 +241590,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (5 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241984,7 +241629,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242022,7 +241667,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242060,7 +241705,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (0 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242137,7 +241782,7 @@ 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (91 ms total) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (58 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -242172,7 +241817,7 @@ 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -242200,7 +241845,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -553910915 +55: Setting the LD random seed to 1374548972 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242208,7 +241853,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -68160801 +55: Setting gen_seed to 2004743935 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242246,7 +241891,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1140859433 +55: Setting the LD random seed to -1342242819 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242254,7 +241899,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -4726793 +55: Setting gen_seed to 2145318394 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242292,7 +241937,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 2147409907 +55: Setting the LD random seed to -34670258 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242300,7 +241945,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -2013801481 +55: Setting gen_seed to -2299178 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242316,7 +241961,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242338,7 +241983,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1225271831 +55: Setting the LD random seed to -1115766819 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242346,7 +241991,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -67766017 +55: Setting gen_seed to -570959457 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242404,7 +242049,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1090590722 +55: Setting the LD random seed to 1442504687 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242412,7 +242057,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -71442569 +55: Setting gen_seed to -134644417 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242428,7 +242073,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242450,7 +242095,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1144816165 +55: Setting the LD random seed to -550524329 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242458,7 +242103,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1001652223 +55: Setting gen_seed to -325363713 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242474,7 +242119,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 @@ -242502,7 +242147,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -973931779 +55: Setting the LD random seed to 805035383 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242510,7 +242155,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -29364754 +55: Setting gen_seed to -144208389 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242529,10 +242174,10 @@ 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (21 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (17 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (892 ms total) +55: [==========] 260 tests from 16 test suites ran. (521 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242575,7 +242220,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 1.00 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 0.60 sec test 56 Start 56: Pdb2gmx1Test @@ -242664,7 +242309,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242747,7 +242392,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242826,7 +242471,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242907,7 +242552,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242990,7 +242635,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243073,7 +242718,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243159,7 +242804,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243241,7 +242886,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243325,7 +242970,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243411,7 +243056,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243491,7 +243136,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243574,7 +243219,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243653,7 +243298,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243734,7 +243379,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243817,7 +243462,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243900,7 +243545,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243986,7 +243631,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244068,7 +243713,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244152,7 +243797,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244238,7 +243883,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (102 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244318,7 +243963,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244401,7 +244046,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244480,7 +244125,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244561,7 +244206,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244644,7 +244289,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244727,7 +244372,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244813,7 +244458,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244895,7 +244540,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244979,7 +244624,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245065,13 +244710,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (966 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (754 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (966 ms total) +56: [==========] 30 tests from 1 test suite ran. (754 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.05 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 0.84 sec test 57 Start 57: Pdb2gmx2Test @@ -245296,7 +244941,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245515,7 +245160,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245730,7 +245375,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245947,7 +245592,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246166,7 +245811,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246385,7 +246030,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246607,7 +246252,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246825,7 +246470,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247045,7 +246690,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247267,7 +246912,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (75 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247483,7 +247128,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247702,7 +247347,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247917,7 +247562,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248134,7 +247779,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248353,7 +247998,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248572,7 +248217,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248794,7 +248439,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249012,7 +248657,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249232,7 +248877,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249454,8 +249099,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (646 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (490 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249683,7 +249328,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249912,7 +249557,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250137,7 +249782,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250364,7 +250009,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250593,7 +250238,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250822,7 +250467,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251054,7 +250699,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251282,7 +250927,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251512,7 +251157,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251744,7 +251389,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251970,7 +251615,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252199,7 +251844,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252424,7 +252069,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252651,7 +252296,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252880,7 +252525,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253109,7 +252754,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253341,7 +252986,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253569,7 +253214,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253799,7 +253444,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -254031,13 +253676,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (745 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (500 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (1392 ms total) +57: [==========] 40 tests from 2 test suites ran. (990 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.73 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.08 sec test 58 Start 58: Pdb2gmx3Test @@ -254137,7 +253782,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254231,7 +253876,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (48 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254321,7 +253966,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254413,7 +254058,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254507,7 +254152,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (107 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254601,7 +254246,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (47 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254698,7 +254343,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254791,7 +254436,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254886,7 +254531,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254983,8 +254628,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (112 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (576 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (296 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255062,8 +254707,8 @@ 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (19 ms) -58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (19 ms total) +58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -255163,7 +254808,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255264,7 +254909,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255361,7 +255006,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255460,7 +255105,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255561,7 +255206,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (94 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255648,7 +255293,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (18 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255749,7 +255394,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255853,7 +255498,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255953,7 +255598,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256055,7 +255700,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256159,7 +255804,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256249,8 +255894,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (18 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (545 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (289 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -256364,7 +256009,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (41 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256558,7 +256203,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (34 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256670,7 +256315,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (39 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256864,7 +256509,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (30 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256982,7 +256627,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (40 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257220,7 +256865,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (38 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257326,7 +256971,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (35 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257477,8 +257122,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (29 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (298 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (150 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257622,7 +257267,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (22 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257764,7 +257409,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (28 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257906,7 +257551,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (22 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258048,8 +257693,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (88 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -258306,7 +257951,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (186 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (169 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258393,7 +258038,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (50 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258573,7 +258218,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (324 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (268 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258660,13 +258305,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (54 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (616 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (530 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (2145 ms total) +58: [==========] 39 tests from 6 test suites ran. (1326 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 2.47 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.40 sec test 59 Start 59: CorrelationsTest @@ -258677,26 +258322,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (50 ms) +59: [ OK ] AutocorrTest.EacNormal (12 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (34 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (10 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (73 ms) +59: [ OK ] AutocorrTest.EacCos (19 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (71 ms) +59: [ OK ] AutocorrTest.EacVector (30 ms) 59: [ RUN ] AutocorrTest.EacRcross -59: [ OK ] AutocorrTest.EacRcross (0 ms) +59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (60 ms) +59: [ OK ] AutocorrTest.EacP0 (30 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (63 ms) +59: [ OK ] AutocorrTest.EacP1 (26 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (160 ms) +59: [ OK ] AutocorrTest.EacP2 (54 ms) 59: [ RUN ] AutocorrTest.EacP3 -59: [ OK ] AutocorrTest.EacP3 (1 ms) +59: [ OK ] AutocorrTest.EacP3 (6 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (85 ms) -59: [----------] 10 tests from AutocorrTest (602 ms total) +59: [ OK ] AutocorrTest.EacP4 (32 ms) +59: [----------] 10 tests from AutocorrTest (228 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -258704,22 +258349,22 @@ 59: [ RUN ] ExpfitTest.EffnEXP2 59: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 59: [ RUN ] ExpfitTest.EffnEXPEXP -59: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +59: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 59: [ RUN ] ExpfitTest.EffnEXP5 -59: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +59: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 -59: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +59: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 -59: [ OK ] ExpfitTest.EffnEXP9 (10 ms) +59: [ OK ] ExpfitTest.EffnEXP9 (18 ms) 59: [ RUN ] ExpfitTest.EffnERF -59: [ OK ] ExpfitTest.EffnERF (1 ms) +59: [ OK ] ExpfitTest.EffnERF (2 ms) 59: [ RUN ] ExpfitTest.EffnERREST -59: [ OK ] ExpfitTest.EffnERREST (9 ms) +59: [ OK ] ExpfitTest.EffnERREST (2 ms) 59: [ RUN ] ExpfitTest.EffnVAC -59: [ OK ] ExpfitTest.EffnVAC (2 ms) +59: [ OK ] ExpfitTest.EffnVAC (6 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (10 ms) -59: [----------] 10 tests from ExpfitTest (39 ms total) +59: [ OK ] ExpfitTest.EffnPRES (11 ms) +59: [----------] 10 tests from ExpfitTest (54 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty @@ -258727,9 +258372,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (645 ms total) +59: [==========] 21 tests from 3 test suites ran. (289 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 0.79 sec +59/96 Test #59: CorrelationsTest ............................. Passed 0.38 sec test 60 Start 60: AnalysisDataUnitTests @@ -258846,8 +258491,8 @@ 60: [ RUN ] AverageModuleTest.CanCustomizeXAxis 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (4 ms) -60: [----------] 6 tests from AverageModuleTest (6 ms total) +60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) +60: [----------] 6 tests from AverageModuleTest (2 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest @@ -258878,7 +258523,7 @@ 60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 60: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -60: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +60: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 60: 60: [----------] 3 tests from WeightedHistogramModuleTest 60: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -258895,8 +258540,8 @@ 60: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 60: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -60: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (4 ms) -60: [----------] 3 tests from BinAverageModuleTest (5 ms total) +60: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) +60: [----------] 3 tests from BinAverageModuleTest (1 ms total) 60: 60: [----------] 4 tests from AbstractAverageHistogramTest 60: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -258907,7 +258552,7 @@ 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -60: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +60: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 60: 60: [----------] 3 tests from LifetimeModuleTest 60: [ RUN ] LifetimeModuleTest.BasicTest @@ -258916,12 +258561,12 @@ 60: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 60: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 60: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from LifetimeModuleTest (0 ms total) +60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (21 ms total) +60: [==========] 69 tests from 14 test suites ran. (19 ms total) 60: [ PASSED ] 69 tests. -60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.33 sec +60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.11 sec test 61 Start 61: CoordinateIOTests @@ -259003,10 +258648,10 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (8 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -259079,7 +258724,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (4 ms) +61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) 61: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259104,7 +258749,7 @@ 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -61: [----------] 5 tests from SetAtomsTest (7 ms total) +61: [----------] 5 tests from SetAtomsTest (4 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -259161,7 +258806,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (4 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259198,7 +258843,7 @@ 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (5 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -259236,8 +258881,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (3 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) +61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -259270,7 +258915,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259314,7 +258959,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259336,8 +258981,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (4 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259437,7 +259082,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (5 ms) +61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259450,7 +259095,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (5 ms total) +61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -259499,7 +259144,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (3 ms) +61: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259512,12 +259157,12 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) +61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (61 ms total) +61: [==========] 67 tests from 20 test suites ran. (37 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.19 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.12 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259578,7 +259223,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (9 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 62: Analyzed topology coordinates 62: @@ -259619,7 +259264,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: @@ -259672,7 +259317,7 @@ 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (24 ms total) +62: [----------] 11 tests from AngleModuleTest (15 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259683,7 +259328,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 2, cmax: 4, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (9 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 62: [ RUN ] ClustsizeTest.NoMolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 62: There is one group in the index @@ -259701,7 +259346,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259710,7 +259355,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259719,12 +259364,12 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (0 ms) -62: [----------] 5 tests from ClustsizeTest (12 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +62: [----------] 5 tests from ClustsizeTest (5 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (8 ms) +62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 62: Reading frames from gro file 'Test system', 8 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -259755,7 +259400,7 @@ 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (11 ms total) +62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) 62: 62: [----------] 4 tests from ConvertTrjModuleTest 62: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -259763,20 +259408,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (12 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +62: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259784,7 +259429,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (22 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -259824,7 +259469,7 @@ 62: Number of samples: 4 62: Average distance: 1.81066 nm 62: Standard deviation: 0.79289 nm -62: [ OK ] DistanceModuleTest.ComputesMultipleDistances (13 ms) +62: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 62: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: @@ -259858,7 +259503,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 62: Analyzed topology coordinates 62: @@ -259875,7 +259520,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (11 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -259892,8 +259537,8 @@ 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (12 ms) -62: [----------] 6 tests from DistanceModuleTest (49 ms total) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +62: [----------] 6 tests from DistanceModuleTest (17 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -259976,7 +259621,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (42 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -260033,8 +259678,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (43 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (87 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (41 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (83 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -260078,7 +259723,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (4 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260132,7 +259777,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1660411879 +62: Setting the LD random seed to -1149242381 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260161,7 +259806,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (14 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -260201,7 +259846,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -1485982389 +62: Setting the LD random seed to 1591737338 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260230,7 +259875,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (17 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (13 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -260266,7 +259911,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -589336587 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2063530743 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260295,7 +259940,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (13 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (11 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -260333,7 +259978,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1067932591 +62: Setting the LD random seed to -34030593 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260362,7 +260007,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260398,7 +260043,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -874554569 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -9486917 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260427,7 +260072,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (13 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -260465,7 +260110,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -11064909 +62: Setting the LD random seed to -18358657 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260534,7 +260179,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -100680258 +62: Setting the LD random seed to -285900821 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260563,7 +260208,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (16 ms) +62: [ OK ] MsdModuleTest.beginFit (13 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -260603,7 +260248,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -303074341 +62: Setting the LD random seed to -2426004 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260632,7 +260277,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (22 ms) +62: [ OK ] MsdModuleTest.endFit (13 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -260675,7 +260320,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1241793753 +62: Setting the LD random seed to -164845 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260704,8 +260349,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (21 ms) -62: [----------] 13 tests from MsdModuleTest (163 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) +62: [----------] 13 tests from MsdModuleTest (124 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260759,7 +260404,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (9 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260798,7 +260443,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 62: Analyzed topology coordinates 62: @@ -260825,7 +260470,7 @@ 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (20 ms total) +62: [----------] 9 tests from PairDistanceModuleTest (11 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -260840,12 +260485,12 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (17 ms) +62: [ OK ] RdfModuleTest.BasicTest (10 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (16 ms) +62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 62: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 62: Analyzed topology coordinates 62: @@ -260858,7 +260503,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (22 ms) +62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (10 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: @@ -260871,7 +260516,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +62: [ OK ] RdfModuleTest.CalculatesSurf (4 ms) 62: [ RUN ] RdfModuleTest.CalculatesXY 62: Analyzed topology coordinates 62: @@ -260884,8 +260529,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (25 ms) -62: [----------] 5 tests from RdfModuleTest (87 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (11 ms) +62: [----------] 5 tests from RdfModuleTest (45 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -260931,7 +260576,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (13 ms) +62: [ OK ] SasaModuleTest.BasicTest (5 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261063,7 +260708,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (11 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261107,8 +260752,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) -62: [----------] 5 tests from SasaModuleTest (37 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +62: [----------] 5 tests from SasaModuleTest (20 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -261198,7 +260843,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.NormalizesSizes (3 ms) +62: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 62: [ RUN ] SelectModuleTest.WritesResidueNumbers 62: Analyzed topology coordinates 62: @@ -261225,7 +260870,7 @@ 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -62: [----------] 8 tests from SelectModuleTest (15 ms total) +62: [----------] 8 tests from SelectModuleTest (12 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -261245,10 +260890,10 @@ 62: [ RUN ] SurfaceAreaTest.Computes100Points 62: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (3 ms) +62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -62: [----------] 10 tests from SurfaceAreaTest (7 ms total) +62: [----------] 10 tests from SurfaceAreaTest (4 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -261310,7 +260955,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -1779437202 +62: Setting the LD random seed to 536834423 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -261324,8 +260969,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (171 ms) -62: [----------] 4 tests from TopologyInformation (173 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (170 ms) +62: [----------] 4 tests from TopologyInformation (172 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261441,7 +261086,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261474,7 +261119,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261507,7 +261152,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261540,7 +261185,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261573,7 +261218,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261606,7 +261251,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261639,7 +261284,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261672,7 +261317,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261705,7 +261350,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261738,7 +261383,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261771,7 +261416,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261804,7 +261449,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261837,7 +261482,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261870,7 +261515,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261903,7 +261548,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261936,7 +261581,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261969,7 +261614,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262002,7 +261647,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262035,7 +261680,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262068,7 +261713,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262101,7 +261746,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262134,7 +261779,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262167,7 +261812,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262200,7 +261845,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262233,7 +261878,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262266,7 +261911,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262299,7 +261944,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262332,7 +261977,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262365,7 +262010,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262398,7 +262043,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262431,7 +262076,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262464,7 +262109,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262497,7 +262142,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262530,7 +262175,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262563,7 +262208,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262596,7 +262241,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262629,7 +262274,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262662,7 +262307,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262695,7 +262340,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262728,7 +262373,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262761,7 +262406,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262794,7 +262439,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (29 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262827,7 +262472,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262893,7 +262538,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262926,7 +262571,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262959,7 +262604,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262992,7 +262637,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263025,7 +262670,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263091,7 +262736,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263124,7 +262769,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263190,7 +262835,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263223,7 +262868,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263256,7 +262901,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263289,7 +262934,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263322,7 +262967,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263355,7 +263000,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263388,7 +263033,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263421,7 +263066,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263454,7 +263099,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263487,7 +263132,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263520,7 +263165,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263553,7 +263198,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263586,7 +263231,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263619,7 +263264,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263652,7 +263297,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263685,7 +263330,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263718,7 +263363,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263751,7 +263396,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263784,7 +263429,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263817,7 +263462,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263883,7 +263528,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263916,7 +263561,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263949,7 +263594,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263982,7 +263627,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264015,7 +263660,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264048,7 +263693,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264081,7 +263726,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264114,7 +263759,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264147,7 +263792,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264180,7 +263825,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264213,7 +263858,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264246,7 +263891,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264279,7 +263924,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264312,7 +263957,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (28 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264345,7 +263990,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264378,7 +264023,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264411,7 +264056,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264444,7 +264089,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264477,7 +264122,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264510,7 +264155,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264543,7 +264188,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264576,7 +264221,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264609,7 +264254,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264642,7 +264287,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264675,7 +264320,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264708,7 +264353,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264741,7 +264386,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264774,7 +264419,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264807,7 +264452,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264840,7 +264485,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264873,7 +264518,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264906,7 +264551,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264939,7 +264584,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264972,7 +264617,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265005,7 +264650,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265071,7 +264716,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265104,7 +264749,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265137,7 +264782,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265170,7 +264815,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265236,7 +264881,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265269,7 +264914,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265302,7 +264947,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265335,7 +264980,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265368,7 +265013,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265401,7 +265046,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265434,7 +265079,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265467,7 +265112,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265500,7 +265145,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265533,7 +265178,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265566,7 +265211,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265599,7 +265244,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265632,7 +265277,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265698,7 +265343,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265731,7 +265376,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265764,7 +265409,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265797,7 +265442,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265830,7 +265475,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265863,7 +265508,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265896,7 +265541,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265929,7 +265574,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265962,7 +265607,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265995,7 +265640,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266061,7 +265706,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266094,7 +265739,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266127,7 +265772,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266160,7 +265805,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266193,7 +265838,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266226,7 +265871,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266259,7 +265904,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266292,7 +265937,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266325,7 +265970,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266358,7 +266003,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266391,7 +266036,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266424,7 +266069,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266457,7 +266102,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266490,7 +266135,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266523,7 +266168,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266556,7 +266201,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266589,7 +266234,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266622,7 +266267,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266655,7 +266300,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266688,7 +266333,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266721,7 +266366,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266754,7 +266399,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266787,7 +266432,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266820,7 +266465,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266853,7 +266498,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266886,7 +266531,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266919,7 +266564,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266952,7 +266597,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266985,7 +266630,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267018,7 +266663,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267051,7 +266696,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267084,7 +266729,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267117,7 +266762,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267150,7 +266795,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267183,7 +266828,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267216,7 +266861,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267249,7 +266894,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267282,7 +266927,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267315,7 +266960,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267348,7 +266993,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267381,7 +267026,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267414,7 +267059,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267447,7 +267092,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267480,7 +267125,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267513,7 +267158,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267546,7 +267191,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267579,7 +267224,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267612,7 +267257,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267645,7 +267290,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267678,7 +267323,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267711,7 +267356,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267744,8 +267389,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (11 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2908 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2241 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267753,7 +267398,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267766,7 +267411,7 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (15 ms total) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267786,7 +267431,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267822,7 +267467,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267840,7 +267485,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267876,7 +267521,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267894,7 +267539,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267912,7 +267557,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267930,7 +267575,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/8 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267966,7 +267611,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267984,7 +267629,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268038,7 +267683,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268056,7 +267701,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268110,7 +267755,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268128,7 +267773,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/19 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268164,7 +267809,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/21 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/21 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268182,7 +267827,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268200,7 +267845,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268236,7 +267881,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268272,7 +267917,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268290,7 +267935,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268326,7 +267971,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268344,7 +267989,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268363,7 +268008,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268382,7 +268027,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268401,7 +268046,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268420,7 +268065,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268439,7 +268084,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268458,7 +268103,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268477,7 +268122,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268515,7 +268160,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268534,7 +268179,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268553,7 +268198,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (47 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268572,7 +268217,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (54 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268591,7 +268236,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (43 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268629,7 +268274,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (47 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268648,7 +268293,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (47 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268668,7 +268313,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (50 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268688,7 +268333,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268708,7 +268353,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268728,7 +268373,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268748,7 +268393,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268768,7 +268413,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268788,7 +268433,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (61 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268808,7 +268453,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268828,7 +268473,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (73 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268888,7 +268533,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268908,7 +268553,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268928,7 +268573,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268948,7 +268593,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268986,7 +268631,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269004,7 +268649,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269022,7 +268667,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269058,7 +268703,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269076,7 +268721,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/69 (69 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/69 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269094,7 +268739,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (50 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269112,7 +268757,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269130,7 +268775,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269148,7 +268793,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (43 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269166,7 +268811,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269184,7 +268829,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (58 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269202,7 +268847,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269238,7 +268883,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269274,7 +268919,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/80 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/80 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269292,7 +268937,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/81 (69 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/81 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269310,7 +268955,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (66 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269328,7 +268973,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/83 (69 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/83 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269346,7 +268991,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (71 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269364,7 +269009,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269382,7 +269027,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/86 (66 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/86 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269400,7 +269045,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269418,7 +269063,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (71 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269436,7 +269081,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269454,7 +269099,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (97 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269472,7 +269117,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (73 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269490,7 +269135,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269508,7 +269153,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (57 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269544,8 +269189,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (50 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (4029 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (41 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (3156 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269603,7 +269248,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (172 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (161 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269627,7 +269272,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269659,13 +269304,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (41 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (228 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (214 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (7903 ms total) +62: [==========] 393 tests from 21 test suites ran. (6162 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 8.18 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 6.25 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269690,8 +269335,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (4 ms) -63: [----------] 1 test from DhdlTest (8 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (6 ms) +63: [----------] 1 test from DhdlTest (6 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269702,8 +269347,8 @@ 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -63: [ OK ] OriresTest.ExtractOrires (10 ms) -63: [----------] 1 test from OriresTest (10 ms total) +63: [ OK ] OriresTest.ExtractOrires (9 ms) +63: [----------] 1 test from OriresTest (9 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy @@ -269734,7 +269379,7 @@ 63: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -63: [ OK ] EnergyTest.ExtractEnergy (1 ms) +63: [ OK ] EnergyTest.ExtractEnergy (2 ms) 63: [ RUN ] EnergyTest.ExtractEnergyByNumber 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -269763,7 +269408,7 @@ 63: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Pres. DC -268.49 3 8.52175 13.2804 (bar) -63: [ OK ] EnergyTest.ExtractEnergyByNumber (5 ms) +63: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 63: [ RUN ] EnergyTest.ExtractEnergyMixed 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -269849,7 +269494,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -63: [----------] 5 tests from EnergyTest (9 ms total) +63: [----------] 5 tests from EnergyTest (7 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -269875,7 +269520,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (128 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (23 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -269899,7 +269544,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (99 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (24 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -269923,13 +269568,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (100 ms) -63: [----------] 3 tests from ViscosityTest (329 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (27 ms) +63: [----------] 3 tests from ViscosityTest (76 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (357 ms total) +63: [==========] 12 tests from 5 test suites ran. (100 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.47 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.19 sec test 64 Start 64: ToolUnitTests @@ -269969,7 +269614,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -1611280385 +64: Setting the LD random seed to -951104810 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -269999,7 +269644,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = -1611280385 +64: ld-seed = -951104810 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -272904,12 +272549,12 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (28 ms) +64: [ OK ] DumpTest.WorksWithTpr (4 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -64: [----------] 2 tests from DumpTest (28 ms total) +64: [----------] 2 tests from DumpTest (4 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -272948,7 +272593,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (10 ms) +64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) 64: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -273097,7 +272742,7 @@ 64: 64: > 64: [ OK ] GmxMakeNdx.Splitat (0 ms) -64: [----------] 7 tests from GmxMakeNdx (13 ms total) +64: [----------] 7 tests from GmxMakeNdx (5 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -273130,7 +272775,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to 2137873139 +64: Setting the LD random seed to -591942 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273203,7 +272848,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to 2097076188 +64: Setting the LD random seed to -571965761 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273253,7 +272898,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (202 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (158 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -273288,7 +272933,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -67109441 +64: Setting the LD random seed to -1343750669 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273320,7 +272965,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (171 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (161 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -273356,7 +273001,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -201465730 +64: Setting the LD random seed to 1710131695 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273387,7 +273032,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (237 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (160 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273422,7 +273067,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to 1192705879 +64: Setting the LD random seed to 1975204859 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273436,8 +273081,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (186 ms) -64: [----------] 4 tests from ConvertTprTest (798 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (161 ms) +64: [----------] 4 tests from ConvertTprTest (642 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273475,7 +273120,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -1380679737 +64: Setting the LD random seed to -1912602659 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273487,8 +273132,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (169 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (169 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (172 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (172 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273505,7 +273150,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (2 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273613,7 +273258,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (5 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273676,7 +273321,7 @@ 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (6 ms total) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (11 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -273755,7 +273400,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (10 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -273875,7 +273520,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (12 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -273974,7 +273619,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (4 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274041,13 +273686,13 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (4 ms) -64: [----------] 30 tests from Works/TrjconvDumpTest (22 ms total) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +64: [----------] 30 tests from Works/TrjconvDumpTest (25 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (1569 ms total) +64: [==========] 63 tests from 8 test suites ran. (1201 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 1.78 sec +64/96 Test #64: ToolUnitTests ................................ Passed 1.30 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -274108,7 +273753,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -65: Setting the LD random seed to -269531306 +65: Setting the LD random seed to -1075535994 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274123,8 +273768,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (193 ms) -65: [----------] 1 test from ConvertTprTest (193 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (174 ms) +65: [----------] 1 test from ConvertTprTest (174 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -274181,7 +273826,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -65: Setting the LD random seed to -58720257 +65: Setting the LD random seed to -822609975 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274194,13 +273839,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (189 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (189 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (161 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (161 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (382 ms total) +65: [==========] 2 tests from 2 test suites ran. (335 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.50 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.41 sec test 66 Start 66: FileIOTests @@ -274264,8 +273909,8 @@ 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) -66: [----------] 4 tests from MatioTest (2 ms total) +66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) +66: [----------] 4 tests from MatioTest (1 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -275121,7 +274766,7 @@ 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -66: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +66: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -275135,9 +274780,9 @@ 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (9 ms total) +66: [==========] 421 tests from 17 test suites ran. (7 ms total) 66: [ PASSED ] 421 tests. -66/96 Test #66: FileIOTests .................................. Passed 0.10 sec +66/96 Test #66: FileIOTests .................................. Passed 0.08 sec test 67 Start 67: SelectionUnitTests @@ -275182,7 +274827,7 @@ 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -67: [----------] 15 tests from IndexBlockTest (0 ms total) +67: [----------] 15 tests from IndexBlockTest (1 ms total) 67: 67: [----------] 11 tests from IndexMapTest 67: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -275207,7 +274852,7 @@ 67: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 67: [ RUN ] IndexMapTest.HandlesMultipleRequests 67: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -67: [----------] 11 tests from IndexMapTest (1 ms total) +67: [----------] 11 tests from IndexMapTest (2 ms total) 67: 67: [----------] 3 tests from IndexGroupsAndNamesTest 67: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -275220,13 +274865,13 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (17 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (16 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (12 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox 67: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC @@ -275246,10 +274891,10 @@ 67: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 67: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (65 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (69 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -275347,7 +274992,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (6 ms total) +67: [----------] 33 tests from SelectionCollectionTest (7 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275430,7 +275075,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier @@ -275458,7 +275103,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 67: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -67: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 67: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode @@ -275514,14 +275159,14 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +67: [----------] 70 tests from SelectionCollectionDataTest (30 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275582,9 +275227,9 @@ 67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (116 ms total) +67: [==========] 201 tests from 11 test suites ran. (121 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.22 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.21 sec test 68 Start 68: MdrunOutputTests @@ -275595,8 +275240,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (9 ms) -68: [----------] 1 test from MdrunTest (9 ms total) +68: [ OK ] MdrunTest.WritesHelp (5 ms) +68: [----------] 1 test from MdrunTest (5 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275628,7 +275273,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 2080209887 +68: Setting the LD random seed to 247196463 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275650,13 +275295,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.4 +68: Time: 0.003 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 8.804 2.726 +68: Performance: 131.730 0.182 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275671,7 +275313,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (44 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (6 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275701,7 +275343,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -19070978 +68: Setting the LD random seed to -549290127 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275723,13 +275365,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.4 +68: Time: 0.001 0.000 186.6 68: (ns/day) (hour/ns) -68: Performance: 9.632 2.492 +68: Performance: 391.559 0.061 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275744,7 +275383,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (30 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (4 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275774,7 +275413,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -2080374950 +68: Setting the LD random seed to 1148250943 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275796,13 +275435,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 26 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.0 +68: Time: 0.001 0.000 186.3 68: (ns/day) (hour/ns) -68: Performance: 14.804 1.621 +68: Performance: 387.996 0.062 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275817,8 +275453,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (24 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (99 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (4 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (14 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -275870,14 +275506,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.172 0.086 199.9 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 17.104 1.403 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (102 ms) +68: Performance: 1965.729 0.012 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (4 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -275927,15 +275560,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.151 0.076 199.9 +68: Time: 0.002 0.001 195.7 68: (ns/day) (hour/ns) -68: Performance: 19.388 1.238 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (83 ms) -68: [----------] 2 tests from Argon12/OutputFiles (185 ms total) +68: Performance: 1461.588 0.016 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms) +68: [----------] 2 tests from Argon12/OutputFiles (10 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -275961,7 +275591,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 1862221555 +68: Setting the LD random seed to -1091684369 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275983,14 +275613,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.7 +68: Time: 0.005 0.002 196.7 68: (ns/day) (hour/ns) -68: Performance: 16.949 1.416 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (46 ms) +68: Performance: 243.634 0.099 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276014,7 +275641,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 1073737279 +68: Setting the LD random seed to -349192993 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276037,10 +275664,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.033 199.7 +68: Time: 0.004 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 18.063 1.329 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (42 ms) +68: Performance: 327.487 0.073 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276064,7 +275691,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -1866597697 +68: Setting the LD random seed to -641925506 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276087,11 +275714,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.070 0.035 199.7 +68: Time: 0.003 0.001 194.6 68: (ns/day) (hour/ns) -68: Performance: 17.234 1.393 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (44 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (133 ms total) +68: Performance: 445.194 0.054 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (20 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -276117,7 +275744,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -620825475 +68: Setting the LD random seed to 971492221 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276139,14 +275766,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.4 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 14.766 1.625 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (27 ms) +68: Performance: 384.157 0.062 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -276178,7 +275802,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1038743471 +68: Setting the LD random seed to -105030417 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276200,14 +275824,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 21 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.5 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 12.354 1.943 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (40 ms) +68: Performance: 359.988 0.067 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276231,7 +275852,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -537822274 +68: Setting the LD random seed to -411603993 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276253,20 +275874,17 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 15 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.4 +68: Time: 0.001 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 14.461 1.660 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (28 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (96 ms total) +68: Performance: 371.934 0.065 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (543 ms total) +68: [==========] 12 tests from 5 test suites ran. (81 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 0.65 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.16 sec test 69 Start 69: MdrunModulesTests @@ -276303,14 +275921,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -25955846 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1303083003 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (41 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276338,14 +275956,14 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -172720674 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -951726644 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (15 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -276377,14 +275995,14 @@ 69: Maximum force = 6.1322017e+03 on atom 2 69: Norm of force = 1.7702150e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1183749 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -629637427 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (42 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (7 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -276414,14 +276032,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1869454804 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1279811617 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (27 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276449,14 +276067,14 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -9044195 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1074861377 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (27 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (6 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks @@ -276485,7 +276103,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to 1073707742 +69: Setting the LD random seed to -313036856 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276505,13 +276123,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.4 +69: Time: 0.004 0.002 194.6 69: (ns/day) (hour/ns) -69: Performance: 13.124 1.829 +69: Performance: 140.551 0.171 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 69: Can not increase nstlist because an NVE ensemble is used @@ -276529,16 +276144,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.6 +69: Time: 0.001 0.001 188.7 69: (ns/day) (hour/ns) -69: Performance: 17.257 1.391 +69: Performance: 607.218 0.040 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (64 ms) -69: [----------] 9 tests from DensityFittingTest (219 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (10 ms) +69: [----------] 9 tests from DensityFittingTest (43 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276578,15 +276190,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 62 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 198.9 +69: Time: 0.000 0.000 184.8 69: (ns/day) (hour/ns) -69: Performance: 17.723 1.354 +69: Performance: 400.429 0.060 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1687193602 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -34226818 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276597,7 +276209,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (19 ms) +69: [ OK ] MimicTest.OneQuantumMol (5 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -276635,15 +276247,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 62 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 199.0 +69: Time: 0.000 0.000 184.0 69: (ns/day) (hour/ns) -69: Performance: 17.550 1.368 +69: Performance: 409.478 0.059 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2034235244 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -947921281 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276654,7 +276266,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (16 ms) +69: [ OK ] MimicTest.AllQuantumMol (4 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -276692,15 +276304,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 60 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 199.0 +69: Time: 0.000 0.000 186.6 69: (ns/day) (hour/ns) -69: Performance: 17.701 1.356 +69: Performance: 357.737 0.067 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1725552787 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -537971012 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276711,7 +276323,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (16 ms) +69: [ OK ] MimicTest.TwoQuantumMol (4 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -276749,15 +276361,15 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 51 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 199.2 +69: Time: 0.001 0.000 190.7 69: (ns/day) (hour/ns) -69: Performance: 14.790 1.623 +69: Performance: 243.704 0.098 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -69215235 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -71925770 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276776,8 +276388,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (28 ms) -69: [----------] 4 tests from MimicTest (80 ms total) +69: [ OK ] MimicTest.BondCuts (11 ms) +69: [----------] 4 tests from MimicTest (27 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -276815,11 +276427,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 43679. +69: IMD: Listening for IMD connection on port 46889. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -275415057 +69: Setting the LD random seed to 1777792839 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276841,14 +276453,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.049 0.025 199.5 +69: Time: 0.001 0.001 187.9 69: (ns/day) (hour/ns) -69: Performance: 21.149 1.135 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (138 ms) +69: Performance: 856.371 0.028 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (58 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -276881,7 +276490,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 46551. +69: IMD: Listening for IMD connection on port 56083. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -276897,7 +276506,7 @@ 69: Potential Energy = 1.1977061e+03 69: Maximum force = 1.7794875e+04 on atom 9 69: Norm of force = 7.8732895e+03 -69: Setting the LD random seed to 1865138121 +69: Setting the LD random seed to -760153637 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276906,13 +276515,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (120 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (259 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (51 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (109 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (575 ms total) +69: [==========] 15 tests from 3 test suites ran. (195 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 0.70 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 0.29 sec test 70 Start 70: MdrunIOTests @@ -276943,7 +276552,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -1614810145 +70: Setting the LD random seed to 2145975740 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276962,7 +276571,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +70: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -276990,7 +276599,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -59059330 +70: Setting the LD random seed to -1101005061 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277009,7 +276618,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -277043,7 +276652,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -1212154883 +70: Setting the LD random seed to 1608841969 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277062,7 +276671,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn @@ -277088,7 +276697,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to -1118737 +70: Setting the LD random seed to -1624410888 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277107,7 +276716,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +70: [ OK ] GromppTest.HandlesMaxwarn (6 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive 70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord @@ -277138,7 +276747,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -23789579 +70: Setting the LD random seed to 2058206959 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277157,7 +276766,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.ValidTransformationCoord (4 ms) +70: [ OK ] GromppTest.ValidTransformationCoord (6 ms) 70: [ RUN ] GromppTest.InvalidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -277183,7 +276792,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to -137273351 +70: 2 3 2 Setting the LD random seed to 1534787511 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277203,7 +276812,7 @@ 70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (20 ms total) +70: [----------] 9 tests from GromppTest (32 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -277230,7 +276839,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -537107993 +70: Setting the LD random seed to -1117783322 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277252,13 +276861,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 22 % of the run time was spent in pair search, +70: NOTE: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.034 0.017 199.4 70: (ns/day) (hour/ns) -70: Performance: 15.270 1.572 +70: Performance: 15.113 1.588 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277294,14 +276903,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.028 0.014 199.3 70: (ns/day) (hour/ns) -70: Performance: 18.183 1.320 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (44 ms) +70: Performance: 18.365 1.307 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (47 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277328,7 +276937,7 @@ 70: 100 steps, 0.1 ps. 70: 70: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -70339330 +70: Setting the LD random seed to 1677187940 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277348,13 +276957,13 @@ 70: 70: This run will generate roughly 0 Mb of data 70: -70: NOTE: 41 % of the run time was spent in pair search, +70: NOTE: 40 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.014 199.3 +70: Time: 0.029 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 12.002 2.000 +70: Performance: 11.873 2.021 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 102 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277391,10 +277000,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.704 0.352 200.0 +70: Time: 0.257 0.129 199.9 70: (ns/day) (hour/ns) -70: Performance: 25.046 0.958 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (377 ms) +70: Performance: 68.427 0.351 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (155 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277419,7 +277028,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 1977589741 +70: Setting the LD random seed to -100697433 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277441,13 +277050,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.3 +70: Time: 0.005 0.003 195.5 70: (ns/day) (hour/ns) -70: Performance: 17.085 1.405 +70: Performance: 93.407 0.257 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277487,9 +277093,9 @@ 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.4 +70: Time: 0.026 0.013 199.3 70: (ns/day) (hour/ns) -70: Performance: 19.151 1.253 +70: Performance: 19.566 1.227 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 6 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277525,13 +277131,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 22 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.4 +70: Time: 0.002 0.001 194.1 70: (ns/day) (hour/ns) -70: Performance: 19.174 1.252 +70: Performance: 252.359 0.095 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 8 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277567,13 +277170,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 22 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.4 +70: Time: 0.002 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 19.041 1.260 +70: Performance: 236.649 0.101 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277588,14 +277188,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 44 % of the run time was spent in pair search, +70: NOTE: 25 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 199.0 +70: Time: 0.000 0.000 171.7 70: (ns/day) (hour/ns) -70: Performance: 12.661 1.896 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (85 ms) +70: Performance: 649.441 0.037 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (40 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277620,7 +277220,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 1608431582 +70: Setting the LD random seed to -572918312 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277642,13 +277242,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.015 199.3 +70: Time: 0.002 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 16.874 1.422 +70: Performance: 317.698 0.076 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277684,14 +277281,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.021 199.5 +70: Time: 0.001 0.001 189.0 70: (ns/day) (hour/ns) -70: Performance: 20.221 1.187 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (51 ms) +70: Performance: 794.014 0.030 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277716,7 +277310,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 937424113 +70: Setting the LD random seed to 1995373810 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277738,13 +277332,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.3 +70: Time: 0.001 0.000 188.2 70: (ns/day) (hour/ns) -70: Performance: 17.047 1.408 +70: Performance: 563.589 0.043 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277764,7 +277355,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (23 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277789,7 +277380,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 1941372921 +70: Setting the LD random seed to -135010371 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277811,13 +277402,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.3 +70: Time: 0.001 0.000 186.8 70: (ns/day) (hour/ns) -70: Performance: 16.221 1.480 +70: Performance: 573.399 0.042 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -277853,15 +277441,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.5 +70: Time: 0.001 0.000 192.1 70: (ns/day) (hour/ns) -70: Performance: 19.105 1.256 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (41 ms) -70: [----------] 6 tests from MdrunTerminationTest (625 ms total) +70: Performance: 540.608 0.044 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms) +70: [----------] 6 tests from MdrunTerminationTest (263 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -277923,17 +277508,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.137 0.069 199.8 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 21.392 1.122 +70: Performance: 1455.373 0.016 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (77 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -277993,17 +277575,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.170 0.085 199.9 +70: Time: 0.002 0.001 194.7 70: (ns/day) (hour/ns) -70: Performance: 17.241 1.392 +70: Performance: 1553.352 0.015 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (91 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (168 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (10 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -278088,13 +277667,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.125 0.063 199.8 +70: Time: 0.002 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 23.392 1.026 +70: Performance: 1827.527 0.013 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278110,13 +277686,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.7 +70: Time: 0.001 0.001 189.4 70: (ns/day) (hour/ns) -70: Performance: 22.267 1.078 +70: Performance: 1352.194 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278132,17 +277705,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.7 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 22.524 1.066 +70: Performance: 1303.553 0.018 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (156 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -278225,13 +277795,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.124 0.062 199.8 +70: Time: 0.001 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 23.632 1.016 +70: Performance: 2202.572 0.011 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278247,13 +277814,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 22.563 1.064 +70: Performance: 1188.590 0.020 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278269,17 +277833,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.001 0.001 191.3 70: (ns/day) (hour/ns) -70: Performance: 22.632 1.060 +70: Performance: 1085.355 0.022 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (151 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -278362,13 +277923,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.141 0.071 199.9 +70: Time: 0.002 0.001 195.7 70: (ns/day) (hour/ns) -70: Performance: 20.824 1.153 +70: Performance: 1417.858 0.017 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278384,13 +277942,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.9 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 19.808 1.212 +70: Performance: 988.630 0.024 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278406,17 +277961,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 55 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.213 0.107 199.9 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 7.301 3.287 +70: Performance: 677.501 0.035 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (232 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (14 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -278500,9 +278052,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.199 0.099 199.9 +70: Time: 0.002 0.001 195.6 70: (ns/day) (hour/ns) -70: Performance: 14.769 1.625 +70: Performance: 1412.656 0.017 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278518,13 +278070,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 29 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.206 0.103 199.9 +70: Time: 0.001 0.001 194.7 70: (ns/day) (hour/ns) -70: Performance: 7.540 3.183 +70: Performance: 1011.629 0.024 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278541,13 +278090,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 197.8 +70: Time: 0.002 0.001 190.9 70: (ns/day) (hour/ns) -70: Performance: 157.036 0.153 +70: Performance: 977.372 0.025 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (244 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278616,9 +278165,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.5 +70: Time: 0.001 0.001 192.5 70: (ns/day) (hour/ns) -70: Performance: 61.110 0.393 +70: Performance: 2034.542 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278634,9 +278183,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.008 198.5 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 101.307 0.237 +70: Performance: 1272.529 0.019 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278652,13 +278201,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.004 196.5 +70: Time: 0.001 0.001 191.8 70: (ns/day) (hour/ns) -70: Performance: 202.113 0.119 +70: Performance: 1257.321 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (83 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -278729,9 +278278,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.004 197.1 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 369.318 0.065 +70: Performance: 1998.246 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278749,9 +278298,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.043 199.8 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 18.215 1.318 +70: Performance: 1387.278 0.017 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278769,13 +278318,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.8 +70: Time: 0.001 0.001 190.9 70: (ns/day) (hour/ns) -70: Performance: 17.994 1.334 +70: Performance: 1219.249 0.020 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (132 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -278848,9 +278397,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.004 197.1 +70: Time: 0.001 0.001 192.5 70: (ns/day) (hour/ns) -70: Performance: 388.632 0.062 +70: Performance: 1889.753 0.013 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278866,9 +278415,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.9 +70: Time: 0.001 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 1278.014 0.019 +70: Performance: 1278.515 0.019 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278884,13 +278433,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.010 199.0 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 75.342 0.319 +70: Performance: 1157.378 0.021 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (53 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (14 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -278964,13 +278513,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.163 0.082 199.9 +70: Time: 0.002 0.001 193.0 70: (ns/day) (hour/ns) -70: Performance: 18.020 1.332 +70: Performance: 1842.834 0.013 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -278988,9 +278534,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.079 0.039 199.7 +70: Time: 0.001 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 19.701 1.218 +70: Performance: 1347.723 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -279008,13 +278554,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.089 0.045 199.8 +70: Time: 0.001 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 17.370 1.382 +70: Performance: 1230.751 0.020 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (199 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -279117,13 +278663,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.137 0.069 199.8 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 21.402 1.121 +70: Performance: 1163.474 0.021 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279139,13 +278682,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.001 0.001 188.7 70: (ns/day) (hour/ns) -70: Performance: 20.417 1.175 +70: Performance: 1336.677 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279161,17 +278701,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.001 0.001 189.5 70: (ns/day) (hour/ns) -70: Performance: 20.397 1.177 +70: Performance: 1291.168 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (170 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -279274,13 +278811,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, +70: NOTE: 31 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.136 0.068 199.8 +70: Time: 0.002 0.001 193.0 70: (ns/day) (hour/ns) -70: Performance: 21.514 1.116 +70: Performance: 1518.884 0.016 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279296,13 +278833,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.7 +70: Time: 0.001 0.001 189.0 70: (ns/day) (hour/ns) -70: Performance: 19.410 1.236 +70: Performance: 1395.589 0.017 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279318,17 +278852,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.001 0.001 189.3 70: (ns/day) (hour/ns) -70: Performance: 19.935 1.204 +70: Performance: 1250.572 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (168 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -279431,13 +278962,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.169 0.084 199.9 +70: Time: 0.003 0.002 197.1 70: (ns/day) (hour/ns) -70: Performance: 17.415 1.378 +70: Performance: 840.463 0.029 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279453,13 +278981,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.048 199.9 +70: Time: 0.002 0.001 193.8 70: (ns/day) (hour/ns) -70: Performance: 16.343 1.469 +70: Performance: 934.792 0.026 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279475,17 +279000,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.091 0.046 199.8 +70: Time: 0.002 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 17.061 1.407 +70: Performance: 809.102 0.030 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (194 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -279588,13 +279110,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.168 0.084 199.9 +70: Time: 0.002 0.001 194.7 70: (ns/day) (hour/ns) -70: Performance: 17.464 1.374 +70: Performance: 1487.348 0.016 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279610,13 +279129,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.048 199.9 +70: Time: 0.002 0.001 193.6 70: (ns/day) (hour/ns) -70: Performance: 16.363 1.467 +70: Performance: 958.135 0.025 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279632,17 +279148,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.8 +70: Time: 0.002 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 16.698 1.437 +70: Performance: 932.654 0.026 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (195 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -279728,13 +279241,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.137 0.068 199.8 +70: Time: 0.001 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 21.496 1.116 +70: Performance: 1988.571 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279749,13 +279259,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.001 0.001 190.0 70: (ns/day) (hour/ns) -70: Performance: 20.445 1.174 +70: Performance: 1305.641 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279770,17 +279277,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.001 0.001 190.5 70: (ns/day) (hour/ns) -70: Performance: 20.414 1.176 +70: Performance: 1216.520 0.020 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (164 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -279869,9 +279373,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.129 0.065 199.8 +70: Time: 0.001 0.001 192.5 70: (ns/day) (hour/ns) -70: Performance: 22.742 1.055 +70: Performance: 1977.719 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -279889,9 +279393,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.072 0.036 199.7 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 21.512 1.116 +70: Performance: 1323.120 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -279909,13 +279413,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.7 +70: Time: 0.001 0.001 190.5 70: (ns/day) (hour/ns) -70: Performance: 20.891 1.149 +70: Performance: 1105.965 0.022 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (159 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (18 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -280006,9 +279510,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.210 0.105 199.9 +70: Time: 0.002 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 13.977 1.717 +70: Performance: 1674.074 0.014 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -280023,13 +279527,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.094 0.047 199.8 +70: Time: 0.001 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 16.609 1.445 +70: Performance: 1155.328 0.021 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -280044,17 +279545,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.7 +70: Time: 0.001 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 16.654 1.441 +70: Performance: 1127.763 0.021 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (219 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -280147,9 +279645,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.187 0.094 199.9 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 15.661 1.532 +70: Performance: 1780.004 0.013 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -280167,9 +279665,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.087 0.043 199.8 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 17.918 1.339 +70: Performance: 1177.433 0.020 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -280187,13 +279685,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.8 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 18.000 1.333 +70: Performance: 1227.047 0.020 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (205 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -280343,9 +279841,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.476 0.238 199.9 +70: Time: 0.004 0.002 195.9 70: (ns/day) (hour/ns) -70: Performance: 6.170 3.889 +70: Performance: 691.425 0.035 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280363,13 +279861,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.239 0.120 199.9 +70: Time: 0.002 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 6.504 3.690 +70: Performance: 666.154 0.036 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280388,13 +279883,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.235 0.118 199.9 +70: Time: 0.002 0.001 193.2 70: (ns/day) (hour/ns) -70: Performance: 6.604 3.634 +70: Performance: 636.761 0.038 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (569 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (27 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -280544,9 +280039,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.402 0.201 199.9 +70: Time: 0.004 0.002 195.8 70: (ns/day) (hour/ns) -70: Performance: 7.309 3.283 +70: Performance: 681.859 0.035 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280565,9 +280060,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.227 0.114 199.9 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 6.835 3.512 +70: Performance: 650.217 0.037 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280586,13 +280081,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.228 0.114 199.9 +70: Time: 0.002 0.001 193.0 70: (ns/day) (hour/ns) -70: Performance: 6.830 3.514 +70: Performance: 644.181 0.037 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (496 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (26 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -280742,9 +280237,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.495 0.248 199.9 +70: Time: 0.005 0.002 195.9 70: (ns/day) (hour/ns) -70: Performance: 5.930 4.047 +70: Performance: 623.416 0.038 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280763,9 +280258,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.268 0.134 199.9 +70: Time: 0.003 0.001 193.4 70: (ns/day) (hour/ns) -70: Performance: 5.809 4.132 +70: Performance: 598.658 0.040 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280784,13 +280279,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.261 0.131 199.9 +70: Time: 0.002 0.001 193.2 70: (ns/day) (hour/ns) -70: Performance: 5.946 4.037 +70: Performance: 639.257 0.038 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (569 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (27 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -280940,9 +280435,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.497 0.248 199.9 +70: Time: 0.005 0.002 196.0 70: (ns/day) (hour/ns) -70: Performance: 5.912 4.060 +70: Performance: 630.885 0.038 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280961,9 +280456,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.267 0.133 199.9 +70: Time: 0.003 0.001 193.6 70: (ns/day) (hour/ns) -70: Performance: 5.825 4.120 +70: Performance: 576.439 0.042 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280982,13 +280477,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.287 0.143 199.9 +70: Time: 0.003 0.001 193.0 70: (ns/day) (hour/ns) -70: Performance: 5.425 4.424 +70: Performance: 589.355 0.041 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (582 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -281121,9 +280616,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 197.9 +70: Time: 0.004 0.002 195.9 70: (ns/day) (hour/ns) -70: Performance: 187.452 0.128 +70: Performance: 659.663 0.036 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281141,9 +280636,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.018 199.3 +70: Time: 0.002 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 44.152 0.544 +70: Performance: 632.808 0.038 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281161,13 +280656,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.250 0.125 199.9 +70: Time: 0.003 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 6.215 3.862 +70: Performance: 598.658 0.040 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (248 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (43 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -281302,9 +280797,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.424 0.212 199.9 +70: Time: 0.004 0.002 196.0 70: (ns/day) (hour/ns) -70: Performance: 6.924 3.466 +70: Performance: 657.761 0.036 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -281324,9 +280819,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.220 0.110 199.9 +70: Time: 0.002 0.001 193.2 70: (ns/day) (hour/ns) -70: Performance: 7.055 3.402 +70: Performance: 622.541 0.039 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -281346,13 +280841,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.220 0.110 199.9 +70: Time: 0.002 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 7.056 3.401 +70: Performance: 604.652 0.040 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (583 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (97 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -281489,9 +280984,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.661 0.330 200.0 +70: Time: 0.005 0.003 196.9 70: (ns/day) (hour/ns) -70: Performance: 4.445 5.399 +70: Performance: 532.647 0.045 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281509,9 +281004,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.355 0.177 199.9 +70: Time: 0.003 0.002 194.3 70: (ns/day) (hour/ns) -70: Performance: 4.384 5.474 +70: Performance: 511.205 0.047 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281529,13 +281024,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.221 0.111 199.9 +70: Time: 0.003 0.002 194.6 70: (ns/day) (hour/ns) -70: Performance: 7.021 3.418 +70: Performance: 490.745 0.049 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (700 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (41 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281674,9 +281169,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.3 +70: Time: 0.006 0.003 196.9 70: (ns/day) (hour/ns) -70: Performance: 91.554 0.262 +70: Performance: 513.212 0.047 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281696,9 +281191,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.4 +70: Time: 0.003 0.002 194.6 70: (ns/day) (hour/ns) -70: Performance: 36.960 0.649 +70: Performance: 507.467 0.047 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281718,14 +281213,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.500 0.250 199.9 +70: Time: 0.003 0.002 194.8 70: (ns/day) (hour/ns) -70: Performance: 3.108 7.723 +70: Performance: 496.497 0.048 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (400 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (6885 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (56 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (554 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281843,9 +281338,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.257 0.128 199.9 +70: Time: 0.003 0.002 194.1 70: (ns/day) (hour/ns) -70: Performance: 11.442 2.097 +70: Performance: 891.806 0.027 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281861,13 +281356,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.104 0.052 199.7 +70: Time: 0.002 0.001 188.9 70: (ns/day) (hour/ns) -70: Performance: 14.932 1.607 +70: Performance: 678.065 0.035 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281883,17 +281375,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.051 199.7 +70: Time: 0.002 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 15.288 1.570 +70: Performance: 650.217 0.037 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (294 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282008,13 +281497,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.185 0.093 199.8 +70: Time: 0.003 0.002 193.3 70: (ns/day) (hour/ns) -70: Performance: 15.861 1.513 +70: Performance: 901.594 0.027 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282030,13 +281516,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.051 199.7 +70: Time: 0.002 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 15.289 1.570 +70: Performance: 679.902 0.035 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282052,17 +281535,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.051 199.7 +70: Time: 0.002 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 15.391 1.559 +70: Performance: 639.257 0.038 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (237 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282178,9 +281658,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.233 0.117 199.9 +70: Time: 0.004 0.002 196.7 70: (ns/day) (hour/ns) -70: Performance: 12.586 1.907 +70: Performance: 690.572 0.035 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282197,9 +281677,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.133 0.066 199.9 +70: Time: 0.003 0.002 195.5 70: (ns/day) (hour/ns) -70: Performance: 11.699 2.051 +70: Performance: 464.335 0.052 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282215,17 +281695,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.124 0.062 199.7 +70: Time: 0.003 0.002 189.8 70: (ns/day) (hour/ns) -70: Performance: 12.506 1.919 +70: Performance: 491.410 0.049 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (284 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -282341,9 +281818,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.234 0.117 199.9 +70: Time: 0.004 0.002 196.3 70: (ns/day) (hour/ns) -70: Performance: 12.566 1.910 +70: Performance: 694.151 0.035 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282359,13 +281836,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.129 0.065 199.9 +70: Time: 0.003 0.002 195.4 70: (ns/day) (hour/ns) -70: Performance: 12.011 1.998 +70: Performance: 494.615 0.049 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282381,17 +281855,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.123 0.062 199.7 +70: Time: 0.003 0.002 190.8 70: (ns/day) (hour/ns) -70: Performance: 12.620 1.902 +70: Performance: 482.969 0.050 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (282 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (27 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282489,13 +281960,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.189 0.094 199.8 +70: Time: 0.003 0.002 194.6 70: (ns/day) (hour/ns) -70: Performance: 15.550 1.543 +70: Performance: 876.953 0.027 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282510,13 +281978,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.104 0.052 199.7 +70: Time: 0.002 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 14.912 1.609 +70: Performance: 668.887 0.036 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282531,17 +281996,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.104 0.052 199.7 +70: Time: 0.002 0.001 192.5 70: (ns/day) (hour/ns) -70: Performance: 14.992 1.601 +70: Performance: 619.114 0.039 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (250 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (37 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282642,9 +282104,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.171 0.085 199.8 +70: Time: 0.003 0.002 194.0 70: (ns/day) (hour/ns) -70: Performance: 17.203 1.395 +70: Performance: 958.847 0.025 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282662,9 +282124,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.049 199.7 +70: Time: 0.002 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 16.017 1.498 +70: Performance: 659.820 0.036 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282682,13 +282144,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.098 0.049 199.7 +70: Time: 0.002 0.001 192.5 70: (ns/day) (hour/ns) -70: Performance: 15.904 1.509 +70: Performance: 648.924 0.037 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (311 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (104 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282791,9 +282253,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.234 0.117 199.9 +70: Time: 0.004 0.002 194.7 70: (ns/day) (hour/ns) -70: Performance: 12.528 1.916 +70: Performance: 789.820 0.030 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282808,13 +282270,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.178 0.089 199.8 +70: Time: 0.003 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 8.724 2.751 +70: Performance: 593.322 0.040 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282830,13 +282289,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.230 0.115 199.9 +70: Time: 0.003 0.001 192.6 70: (ns/day) (hour/ns) -70: Performance: 6.749 3.556 +70: Performance: 584.078 0.041 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (378 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -282941,9 +282400,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.218 0.109 199.9 +70: Time: 0.004 0.002 193.2 70: (ns/day) (hour/ns) -70: Performance: 13.496 1.778 +70: Performance: 796.766 0.030 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: @@ -282961,9 +282420,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.154 0.077 199.8 +70: Time: 0.002 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 10.115 2.373 +70: Performance: 602.975 0.040 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 70: @@ -282981,14 +282440,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.174 0.087 199.8 +70: Time: 0.002 0.001 193.0 70: (ns/day) (hour/ns) -70: Performance: 8.930 2.687 +70: Performance: 604.988 0.040 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (355 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2394 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (39 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (321 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283062,13 +282521,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.226 0.113 199.9 +70: Time: 0.001 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 12.993 1.847 +70: Performance: 1944.632 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283083,13 +282539,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 30 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.141 0.070 199.8 +70: Time: 0.001 0.001 189.6 70: (ns/day) (hour/ns) -70: Performance: 11.047 2.173 +70: Performance: 1318.307 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283104,17 +282557,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 39 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.049 199.8 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 16.013 1.499 +70: Performance: 1285.063 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (269 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -283189,9 +282639,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.115 0.058 199.8 +70: Time: 0.001 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 25.495 0.941 +70: Performance: 2048.070 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283209,9 +282659,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.033 199.7 +70: Time: 0.001 0.001 190.4 70: (ns/day) (hour/ns) -70: Performance: 23.275 1.031 +70: Performance: 1301.992 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283229,13 +282679,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.065 0.032 199.7 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 24.048 0.998 +70: Performance: 1309.310 0.018 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (142 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283317,13 +282767,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.170 0.085 199.9 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 17.319 1.386 +70: Performance: 2054.901 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283338,13 +282785,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 19.846 1.209 +70: Performance: 1311.416 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283359,17 +282803,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.041 199.7 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 19.102 1.256 +70: Performance: 1274.020 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (187 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283454,9 +282895,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.116 0.058 199.8 +70: Time: 0.001 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 25.257 0.950 +70: Performance: 2108.348 0.011 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283474,9 +282915,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.065 0.032 199.7 +70: Time: 0.001 0.001 189.2 70: (ns/day) (hour/ns) -70: Performance: 24.059 0.998 +70: Performance: 1291.680 0.019 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283494,13 +282935,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.064 0.032 199.6 +70: Time: 0.001 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 24.071 0.997 +70: Performance: 1284.557 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (143 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283572,13 +283013,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.139 0.070 199.9 +70: Time: 0.002 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 21.061 1.140 +70: Performance: 1517.014 0.016 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283593,13 +283031,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.8 +70: Time: 0.002 0.001 194.1 70: (ns/day) (hour/ns) -70: Performance: 19.356 1.240 +70: Performance: 1002.610 0.024 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283614,17 +283049,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.099 0.050 199.6 +70: Time: 0.002 0.001 189.3 70: (ns/day) (hour/ns) -70: Performance: 15.685 1.530 +70: Performance: 921.846 0.026 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (174 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283699,9 +283131,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.145 0.073 199.9 +70: Time: 0.002 0.001 193.8 70: (ns/day) (hour/ns) -70: Performance: 20.255 1.185 +70: Performance: 1611.034 0.015 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283719,9 +283151,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.8 +70: Time: 0.002 0.001 193.2 70: (ns/day) (hour/ns) -70: Performance: 20.353 1.179 +70: Performance: 966.654 0.025 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283739,13 +283171,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.6 +70: Time: 0.002 0.001 183.8 70: (ns/day) (hour/ns) -70: Performance: 21.059 1.140 +70: Performance: 927.878 0.026 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (176 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -283817,13 +283249,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.158 0.079 199.9 +70: Time: 0.002 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 18.536 1.295 +70: Performance: 1342.762 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283838,13 +283267,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 29 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.6 +70: Time: 0.002 0.001 193.6 70: (ns/day) (hour/ns) -70: Performance: 37.803 0.635 +70: Performance: 873.458 0.027 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283859,17 +283285,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.111 0.056 199.8 +70: Time: 0.002 0.001 189.5 70: (ns/day) (hour/ns) -70: Performance: 14.004 1.714 +70: Performance: 824.859 0.029 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (179 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -283944,9 +283367,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.213 0.106 199.9 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 13.796 1.740 +70: Performance: 1339.551 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283964,9 +283387,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.125 0.062 199.9 +70: Time: 0.002 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 12.457 1.927 +70: Performance: 881.008 0.027 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283984,14 +283407,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.113 0.057 199.8 +70: Time: 0.002 0.001 189.0 70: (ns/day) (hour/ns) -70: Performance: 13.760 1.744 +70: Performance: 845.165 0.028 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (246 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1518 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (98 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284076,13 +283499,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.173 0.086 199.9 +70: Time: 0.001 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 16.996 1.412 +70: Performance: 1924.584 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284098,13 +283518,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.090 0.045 199.7 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 17.331 1.385 +70: Performance: 1189.023 0.020 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284120,17 +283537,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 23 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.100 0.050 199.7 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 15.566 1.542 +70: Performance: 1246.271 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (216 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284214,9 +283628,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.195 0.097 199.9 +70: Time: 0.002 0.001 194.8 70: (ns/day) (hour/ns) -70: Performance: 15.067 1.593 +70: Performance: 1462.976 0.016 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284232,13 +283646,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.041 199.8 +70: Time: 0.002 0.001 195.0 70: (ns/day) (hour/ns) -70: Performance: 19.042 1.260 +70: Performance: 771.220 0.031 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284254,18 +283665,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.002 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 20.438 1.174 +70: Performance: 902.460 0.027 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (195 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (411 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (24 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284339,13 +283747,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.183 0.092 199.9 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 16.033 1.497 +70: Performance: 2017.882 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284360,13 +283765,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.099 0.049 199.8 +70: Time: 0.001 0.001 189.1 70: (ns/day) (hour/ns) -70: Performance: 15.737 1.525 +70: Performance: 1311.943 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284381,17 +283783,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.7 +70: Time: 0.001 0.001 189.2 70: (ns/day) (hour/ns) -70: Performance: 22.145 1.084 +70: Performance: 1262.187 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (199 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284463,13 +283862,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.127 0.063 199.8 +70: Time: 0.001 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 23.147 1.037 +70: Performance: 1989.213 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284484,13 +283880,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.7 +70: Time: 0.001 0.001 190.4 70: (ns/day) (hour/ns) -70: Performance: 21.125 1.136 +70: Performance: 1085.355 0.022 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284505,17 +283898,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.001 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 20.510 1.170 +70: Performance: 1237.757 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (157 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -284597,13 +283987,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.122 0.061 199.8 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 24.075 0.997 +70: Performance: 2034.542 0.012 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284618,13 +284005,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.7 +70: Time: 0.001 0.001 189.5 70: (ns/day) (hour/ns) -70: Performance: 22.673 1.059 +70: Performance: 1257.806 0.019 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284639,17 +284023,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.7 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 22.755 1.055 +70: Performance: 1261.699 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (146 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -284731,13 +284112,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.126 0.063 199.8 +70: Time: 0.001 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 23.343 1.028 +70: Performance: 1910.854 0.013 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284752,13 +284130,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 199.7 +70: Time: 0.001 0.001 189.1 70: (ns/day) (hour/ns) -70: Performance: 21.864 1.098 +70: Performance: 1267.090 0.019 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284773,17 +284148,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 199.7 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 21.810 1.100 +70: Performance: 1254.902 0.019 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (151 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -284855,13 +284227,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.139 0.069 199.9 +70: Time: 0.002 0.001 194.8 70: (ns/day) (hour/ns) -70: Performance: 21.140 1.135 +70: Performance: 1422.441 0.017 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284876,13 +284245,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.079 0.039 199.8 +70: Time: 0.002 0.001 193.6 70: (ns/day) (hour/ns) -70: Performance: 19.772 1.214 +70: Performance: 939.099 0.026 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284897,17 +284263,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.112 0.056 199.0 +70: Time: 0.002 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 13.872 1.730 +70: Performance: 914.095 0.026 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (183 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -284979,13 +284342,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.196 0.098 199.9 +70: Time: 0.002 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 15.009 1.599 +70: Performance: 1467.507 0.016 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285000,13 +284360,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.116 0.058 199.8 +70: Time: 0.002 0.001 193.8 70: (ns/day) (hour/ns) -70: Performance: 13.389 1.792 +70: Performance: 931.588 0.026 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285021,17 +284378,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 23 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.109 0.055 199.8 +70: Time: 0.002 0.001 189.3 70: (ns/day) (hour/ns) -70: Performance: 14.187 1.692 +70: Performance: 853.570 0.028 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (236 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (13 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -285105,13 +284459,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.222 0.111 199.9 +70: Time: 0.002 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 13.225 1.815 +70: Performance: 1283.190 0.019 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285127,9 +284478,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.133 0.066 199.9 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 11.721 2.048 +70: Performance: 830.318 0.029 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285145,14 +284496,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.122 0.061 199.8 +70: Time: 0.002 0.001 190.0 70: (ns/day) (hour/ns) -70: Performance: 12.765 1.880 +70: Performance: 783.447 0.031 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (267 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1342 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (85 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285235,9 +284586,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.366 0.183 199.9 +70: Time: 0.003 0.002 194.3 70: (ns/day) (hour/ns) -70: Performance: 8.028 2.989 +70: Performance: 963.044 0.025 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285253,9 +284604,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.145 0.072 199.9 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 10.744 2.234 +70: Performance: 711.339 0.034 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285271,14 +284622,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.144 0.072 199.8 +70: Time: 0.002 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 10.795 2.223 +70: Performance: 685.331 0.035 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (347 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (347 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285381,13 +284732,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.140 0.070 199.8 +70: Time: 0.002 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 20.921 1.147 +70: Performance: 1686.910 0.014 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285403,13 +284751,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.001 0.001 188.0 70: (ns/day) (hour/ns) -70: Performance: 19.910 1.205 +70: Performance: 1120.017 0.021 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285425,17 +284770,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.079 0.040 199.7 +70: Time: 0.001 0.001 189.2 70: (ns/day) (hour/ns) -70: Performance: 19.671 1.220 +70: Performance: 1025.949 0.023 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (170 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -285536,13 +284878,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.172 0.086 199.9 +70: Time: 0.002 0.001 194.1 70: (ns/day) (hour/ns) -70: Performance: 17.031 1.409 +70: Performance: 1330.869 0.018 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285558,13 +284897,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.049 199.8 +70: Time: 0.002 0.001 193.4 70: (ns/day) (hour/ns) -70: Performance: 15.996 1.500 +70: Performance: 848.684 0.028 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285580,22 +284916,19 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.7 +70: Time: 0.002 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 16.612 1.445 +70: Performance: 816.802 0.029 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (199 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (369 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (28 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to 1574688763 +70: Setting the AWH bias MC random seed to -419856385 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285626,7 +284959,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -80381458 +70: Setting the AWH bias MC random seed to -1751517204 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285710,9 +285043,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.176 0.088 199.8 +70: Time: 0.004 0.002 192.2 70: (ns/day) (hour/ns) -70: Performance: 16.697 1.437 +70: Performance: 802.997 0.030 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285727,13 +285060,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.048 199.6 +70: Time: 0.003 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 16.058 1.495 +70: Performance: 589.036 0.041 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285748,19 +285078,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.098 0.049 199.7 +70: Time: 0.003 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 15.911 1.508 +70: Performance: 539.714 0.044 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (228 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to -1249935649 +70: Setting the AWH bias MC random seed to -272092004 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285791,7 +285118,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -71770775 +70: Setting the AWH bias MC random seed to -440410821 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285875,9 +285202,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.215 0.108 199.8 +70: Time: 0.004 0.002 192.4 70: (ns/day) (hour/ns) -70: Performance: 13.659 1.757 +70: Performance: 779.329 0.031 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285893,9 +285220,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.122 0.061 199.7 +70: Time: 0.003 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 12.692 1.891 +70: Performance: 574.611 0.042 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285910,18 +285237,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.116 0.058 199.7 +70: Time: 0.003 0.002 189.5 70: (ns/day) (hour/ns) -70: Performance: 13.438 1.786 +70: Performance: 473.435 0.051 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (271 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (500 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (66 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -286018,9 +285342,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.243 0.121 199.9 +70: Time: 0.007 0.004 197.8 70: (ns/day) (hour/ns) -70: Performance: 12.098 1.984 +70: Performance: 411.749 0.058 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286036,9 +285360,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.137 0.068 199.9 +70: Time: 0.004 0.002 196.6 70: (ns/day) (hour/ns) -70: Performance: 11.373 2.110 +70: Performance: 342.486 0.070 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286053,18 +285377,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.130 0.065 199.7 +70: Time: 0.005 0.002 191.4 70: (ns/day) (hour/ns) -70: Performance: 11.964 2.006 +70: Performance: 326.116 0.074 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (297 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (297 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (39 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -286095,7 +285416,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1073844513 +70: Setting the LD random seed to -348545188 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286121,15 +285442,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.2 +70: Time: 0.001 0.000 186.0 70: (ns/day) (hour/ns) -70: Performance: 12.749 1.882 +70: Performance: 364.026 0.066 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (24 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -286158,7 +285476,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -172637953 +70: Setting the LD random seed to -1126744457 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286184,15 +285502,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.6 +70: Time: 0.001 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 9.110 2.634 +70: Performance: 259.963 0.092 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (26 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -286227,7 +285542,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1617207322 +70: Setting the LD random seed to -8456346 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286253,21 +285568,18 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.4 +70: Time: 0.001 0.000 186.0 70: (ns/day) (hour/ns) -70: Performance: 8.955 2.680 +70: Performance: 359.155 0.067 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (31 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (82 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +70: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (15024 ms total) +70: [==========] 76 tests from 13 test suites ran. (1610 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 15.12 sec +70/96 Test #70: MdrunIOTests ................................. Passed 1.70 sec test 71 Start 71: MdrunTestsOneRank @@ -286278,7 +285590,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to 1205132767 +71: Setting the LD random seed to -152069129 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286319,12 +285631,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 71: -71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286337,9 +285643,15 @@ 71: 71: 71: -71: This run will generate roughly 1 Mb of data -71: 71: There were 2 NOTEs +71: +71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 1 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Update groups can not be used for this system because there are three or more consecutively coupled constraints 71: @@ -286362,13 +285674,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 31 % of the run time was spent in pair search, +71: NOTE: 42 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.533 0.267 199.9 +71: Time: 0.267 0.134 199.9 71: (ns/day) (hour/ns) -71: Performance: 4.859 4.939 +71: Performance: 9.702 2.474 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 71: @@ -286393,15 +285705,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 26 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.405 0.202 199.9 +71: Time: 0.300 0.150 199.9 71: (ns/day) (hour/ns) -71: Performance: 6.405 3.747 -71: [ OK ] CompelTest.SwapCanRun (959 ms) -71: [----------] 1 test from CompelTest (959 ms total) +71: Performance: 8.647 2.775 +71: [ OK ] CompelTest.SwapCanRun (540 ms) +71: [----------] 1 test from CompelTest (541 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -286410,14 +285722,12 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -80248867 +71: Setting the LD random seed to -92323973 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: 71: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286426,6 +285736,8 @@ 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -286434,9 +285746,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286452,18 +285764,27 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 28 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.010 199.5 +71: Time: 0.000 0.000 183.7 71: (ns/day) (hour/ns) -71: Performance: 8.394 2.859 +71: Performance: 508.258 0.047 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to -1610744641 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -286481,23 +285802,14 @@ 71: buffer of 10%. Check your energy drift! 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: [ OK ] BondedInteractionsTest.NormalBondWorks (16 ms) -71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks -71: Setting the LD random seed to -838874179 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -286508,21 +285820,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 52 % of the run time was spent in pair search, +71: NOTE: 51 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.006 199.3 +71: Time: 0.011 0.006 199.2 71: (ns/day) (hour/ns) -71: Performance: 15.382 1.560 -71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (18 ms) +71: Performance: 15.078 1.592 +71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (14 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -6496770 +71: Setting the LD random seed to -370937939 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286564,21 +285876,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 30 % of the run time was spent in pair search, +71: NOTE: 55 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 199.4 +71: Time: 0.013 0.006 199.2 71: (ns/day) (hour/ns) -71: Performance: 9.038 2.656 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (21 ms) +71: Performance: 13.513 1.776 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (14 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -171988995 +71: Setting the LD random seed to -578817793 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286620,27 +285932,18 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 45 % of the run time was spent in pair search, +71: NOTE: 48 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.013 0.006 199.2 +71: Time: 0.012 0.006 199.2 71: (ns/day) (hour/ns) -71: Performance: 13.361 1.796 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (18 ms) -71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +71: Performance: 14.411 1.665 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -539396109 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -286658,14 +285961,23 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (13 ms) +71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +71: Setting the LD random seed to -69304388 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -286676,21 +285988,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 39 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.024 0.012 199.5 +71: Time: 0.000 0.000 183.1 71: (ns/day) (hour/ns) -71: Performance: 7.177 3.344 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (23 ms) +71: Performance: 424.839 0.056 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (7 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -227020161 +71: Setting the LD random seed to -1103758337 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286732,15 +286044,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 52 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.006 199.2 +71: Time: 0.000 0.000 186.1 71: (ns/day) (hour/ns) -71: Performance: 15.096 1.590 -71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (18 ms) -71: [----------] 6 tests from BondedInteractionsTest (118 ms total) +71: Performance: 419.916 0.057 +71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +71: [----------] 6 tests from BondedInteractionsTest (62 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286758,26 +286070,26 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1140850954 -71: -71: Generated 1 of the 1 non-bonded parameter combinations -71: -71: Excluding 1 bonded neighbours molecule type 'Argon' -71: -71: Setting gen_seed to -682622993 -71: -71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Setting the LD random seed to -4205061 +71: +71: Generated 1 of the 1 non-bonded parameter combinations +71: +71: Excluding 1 bonded neighbours molecule type 'Argon' +71: +71: Setting gen_seed to -548683971 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -286786,15 +286098,15 @@ 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 68 % of the run time was spent in pair search, +71: NOTE: 57 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.027 0.014 199.3 +71: Time: 0.020 0.010 199.0 71: (ns/day) (hour/ns) -71: Performance: 12.660 1.896 +71: Performance: 17.246 1.392 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (25 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (21 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -286805,7 +286117,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -94374468 +71: Setting the LD random seed to -910311708 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286842,13 +286154,17 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 2 % of the run time was spent in domain decomposition, +71: 10 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.465 0.233 199.9 +71: Time: 0.029 0.015 199.4 71: (ns/day) (hour/ns) -71: Performance: 15.600 1.538 +71: Performance: 246.435 0.097 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (3035 ms) -71: [----------] 2 tests from BoxDeformationTest (3065 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1365 ms) +71: [----------] 2 tests from BoxDeformationTest (1387 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -286862,7 +286178,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -287311905 +71: Setting the LD random seed to -164923 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286936,13 +286252,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 16 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.471 0.236 199.9 +71: Time: 0.354 0.177 199.9 71: (ns/day) (hour/ns) -71: Performance: 8.067 2.975 +71: Performance: 10.732 2.236 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (484 ms) -71: [----------] 1 test from PositionRestraintCommTest (484 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (385 ms) +71: [----------] 1 test from PositionRestraintCommTest (385 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -286951,7 +286270,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1728049149 +71: Setting the LD random seed to 1731149807 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286962,21 +286281,15 @@ 71: 71: turning H bonds into constraints... 71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' +71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -286984,8 +286297,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286993,6 +286304,14 @@ 71: Using 2 OpenMP threads 71: 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. @@ -287002,28 +286321,43 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 15 % of the run time was spent in domain decomposition, -71: 5 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.103 0.052 199.8 +71: Time: 0.005 0.003 196.6 71: (ns/day) (hour/ns) -71: Performance: 8.379 2.864 +71: Performance: 164.333 0.146 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: +71: Setting the LD random seed to 985661439 71: Generating 1-4 interactions: fudge = 0.5 71: +71: Generated 2211 of the 2211 non-bonded parameter combinations +71: +71: Generated 2211 of the 2211 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +71: +71: turning H bonds into constraints... +71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287037,25 +286371,6 @@ 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: Setting the LD random seed to -687870041 -71: -71: Generated 2211 of the 2211 non-bonded parameter combinations -71: -71: Generated 2211 of the 2211 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -287066,14 +286381,10 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 12 % of the run time was spent in domain decomposition, -71: 4 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.119 0.059 199.8 +71: Time: 0.004 0.002 195.3 71: (ns/day) (hour/ns) -71: Performance: 7.282 3.296 +71: Performance: 213.220 0.113 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -287081,15 +286392,15 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (48712 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23470 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: +71: Setting the LD random seed to -559689993 71: Generating 1-4 interactions: fudge = 0.5 -71: Setting the LD random seed to 1281289211 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -287099,20 +286410,12 @@ 71: 71: turning H bonds into constraints... 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -287124,6 +286427,14 @@ 71: 71: 71: There were 3 NOTEs +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287139,20 +286450,17 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 10 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.142 0.071 199.8 +71: Time: 0.005 0.003 196.4 71: (ns/day) (hour/ns) -71: Performance: 6.073 3.952 +71: Performance: 168.898 0.142 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 2144270315 +71: Setting the LD random seed to -109125795 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -287162,21 +286470,12 @@ 71: 71: turning H bonds into constraints... 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: -71: This run will generate roughly 0 Mb of data -71: Generating 1-4 interactions: fudge = 0.5 -71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -287188,6 +286487,14 @@ 71: 71: 71: There were 3 NOTEs +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used @@ -287205,22 +286512,18 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 16 % of the run time was spent in domain decomposition, -71: 4 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.127 0.064 199.8 +71: Time: 0.004 0.002 195.4 71: (ns/day) (hour/ns) -71: Performance: 6.782 3.539 +71: Performance: 201.663 0.119 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (215 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (48928 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (28 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23499 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -287229,15 +286532,8 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: +71: Setting the LD random seed to -72491874 71: Generating 1-4 interactions: fudge = 0.5 -71: Pull group 1 'FirstWaterMolecule' has 3 atoms -71: Pull group 2 'SecondWaterMolecule' has 3 atoms -71: Number of degrees of freedom in T-Coupling group rest is 9.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -71: Pull group natoms pbc atom distance at start reference at t=0 -71: 1 3 2 -71: 2 3 5 1.112 nm 1.000 nm -71: Setting the LD random seed to -8389125 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -287248,10 +286544,17 @@ 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -71: -71: This run will generate roughly 0 Mb of data +71: Pull group 1 'FirstWaterMolecule' has 3 atoms +71: Pull group 2 'SecondWaterMolecule' has 3 atoms +71: Number of degrees of freedom in T-Coupling group rest is 9.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: Pull group natoms pbc atom distance at start reference at t=0 +71: 1 3 2 +71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287267,19 +286570,17 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.053 0.026 199.6 +71: Time: 0.001 0.001 186.6 71: (ns/day) (hour/ns) -71: Performance: 16.312 1.471 +71: Performance: 737.760 0.033 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -310419713 +71: Setting the LD random seed to -451985441 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -287290,9 +286591,6 @@ 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -71: -71: This run will generate roughly 0 Mb of data -71: Generating 1-4 interactions: fudge = 0.5 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -287302,6 +286600,8 @@ 71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used @@ -287320,17 +286620,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.069 0.034 199.6 +71: Time: 0.001 0.001 188.2 71: (ns/day) (hour/ns) -71: Performance: 12.548 1.913 +71: Performance: 697.168 0.034 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (93 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (98 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -287345,6 +286645,15 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal @@ -287364,15 +286673,6 @@ 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations -71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: @@ -287382,14 +286682,14 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING @@ -287408,16 +286708,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 14 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.168 0.084 199.9 +71: Time: 0.002 0.001 191.4 71: (ns/day) (hour/ns) -71: Performance: 9.269 2.589 +71: Performance: 858.965 0.028 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (108 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -287429,8 +286726,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287460,23 +286757,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287492,16 +286789,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.104 0.052 199.8 +71: Time: 0.002 0.001 191.0 71: (ns/day) (hour/ns) -71: Performance: 14.960 1.604 +71: Performance: 928.142 0.026 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (67 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -287513,8 +286807,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287551,14 +286845,14 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING @@ -287577,16 +286871,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 13 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.091 0.046 199.7 +71: Time: 0.002 0.001 191.1 71: (ns/day) (hour/ns) -71: Performance: 17.008 1.411 +71: Performance: 904.462 0.027 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (61 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -287598,8 +286889,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287630,23 +286921,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287663,11 +286954,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.119 0.060 199.8 +71: Time: 0.002 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 13.004 1.846 +71: Performance: 849.125 0.028 71: 71: +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287679,8 +286972,6 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (76 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations @@ -287691,16 +286982,6 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -287719,6 +287000,8 @@ 71: determining the Verlet buffer size 71: 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287728,6 +287011,14 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287744,11 +287035,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.122 0.061 199.8 +71: Time: 0.002 0.001 191.4 71: (ns/day) (hour/ns) -71: Performance: 12.718 1.887 +71: Performance: 852.232 0.028 71: 71: +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 +71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped +71: Parrinello-Rahman is not implemented in md-vv. +71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287760,12 +287057,6 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (75 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped -71: Parrinello-Rahman is not implemented in md-vv. -71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations @@ -287789,6 +287080,8 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287798,11 +287091,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 -71: -71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: @@ -287811,6 +287099,9 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data +71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 +71: 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: @@ -287825,11 +287116,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.109 0.054 199.8 +71: Time: 0.002 0.001 192.3 71: (ns/day) (hour/ns) -71: Performance: 14.279 1.681 +71: Performance: 857.836 0.028 71: 71: +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (11 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287841,6 +287134,15 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal @@ -287855,24 +287157,17 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (71 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 -71: Generated 2145 of the 2145 non-bonded parameter combinations -71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' +71: There were 4 NOTEs 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: There was 1 WARNING 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: @@ -287881,10 +287176,6 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: -71: There were 4 NOTEs -71: -71: There was 1 WARNING 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -287902,12 +287193,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.112 0.056 199.8 +71: Time: 0.002 0.001 192.0 71: (ns/day) (hour/ns) -71: Performance: 13.850 1.733 +71: Performance: 853.570 0.028 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (72 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (11 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -287919,8 +287210,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287945,23 +287236,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -287979,12 +287270,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.109 0.055 199.8 +71: Time: 0.002 0.001 191.8 71: (ns/day) (hour/ns) -71: Performance: 14.265 1.682 +71: Performance: 856.709 0.028 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (74 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (11 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -287996,8 +287287,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -288020,23 +287311,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -288054,12 +287345,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.087 0.044 199.8 +71: Time: 0.002 0.001 191.7 71: (ns/day) (hour/ns) -71: Performance: 17.757 1.352 +71: Performance: 938.288 0.026 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (73 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (24 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -288071,8 +287362,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -288095,23 +287386,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -288129,11 +287420,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.092 0.046 199.8 +71: Time: 0.002 0.001 191.6 71: (ns/day) (hour/ns) -71: Performance: 16.952 1.416 +71: Performance: 911.540 0.026 71: 71: +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (24 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288144,9 +287437,14 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (76 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal @@ -288161,6 +287459,8 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288170,15 +287470,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Generated 2145 of the 2145 non-bonded parameter combinations -71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 71: @@ -288204,13 +287495,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.087 0.044 199.8 +71: Time: 0.002 0.001 191.5 71: (ns/day) (hour/ns) -71: Performance: 17.852 1.344 +71: Performance: 896.753 0.027 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (79 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (846 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (24 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (155 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -288229,16 +287520,18 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 3 of the 3 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to 1547648959 +71: Setting gen_seed to 1842995147 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288246,8 +287539,6 @@ 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -288264,15 +287555,12 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.071 0.036 199.7 +71: Time: 0.001 0.001 189.6 71: (ns/day) (hour/ns) -71: Performance: 43.641 0.550 +71: Performance: 2591.570 0.009 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (43 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -288289,24 +287577,24 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 3 of the 3 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to 1572600747 +71: Setting gen_seed to 86835149 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -288323,14 +287611,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.069 0.034 199.7 +71: Time: 0.001 0.001 189.6 71: (ns/day) (hour/ns) -71: Performance: 45.200 0.531 +71: Performance: 2815.270 0.009 71: +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) +71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288347,6 +287634,17 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: Setting gen_seed to -1143013443 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288360,19 +287658,6 @@ 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (42 ms) -71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Generated 3 of the 3 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: Setting gen_seed to -8717925 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -288383,14 +287668,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 13 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.090 0.045 199.7 +71: Time: 0.001 0.001 189.4 71: (ns/day) (hour/ns) -71: Performance: 34.401 0.698 +71: Performance: 2530.249 0.009 71: +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) +71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288407,6 +287691,15 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: Setting gen_seed to -440877571 +71: +71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected @@ -288414,24 +287707,13 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (51 ms) -71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Generated 3 of the 3 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: Setting gen_seed to 1743601151 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -288442,23 +287724,20 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 13 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.090 0.045 199.7 +71: Time: 0.001 0.001 190.0 71: (ns/day) (hour/ns) -71: Performance: 34.538 0.695 +71: Performance: 2587.458 0.009 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (52 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (190 ms total) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (54733 ms total) +71: [==========] 29 tests from 8 test suites ran. (26103 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 55.04 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 26.28 sec test 72 Start 72: MdrunTestsTwoRanks @@ -288469,7 +287748,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to -1958744737 +72: Setting the LD random seed to -1361921 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288508,6 +287787,16 @@ 72: Swap group 'CL-' contains 19 atoms. 72: Number of degrees of freedom in T-Coupling group System is 27869.00 72: +72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +72: +72: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 1 Mb of data +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to @@ -288521,16 +287810,6 @@ 72: 72: 72: There were 2 NOTEs -72: -72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -72: -72: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 1 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because there are three or more consecutively coupled constraints 72: @@ -288556,19 +287835,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 11.7%. -72: The balanceable part of the MD step is 21%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.4%. +72: Average load imbalance: 0.5%. +72: The balanceable part of the MD step is 22%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 24 % of the run time was spent in domain decomposition, -72: 19 % of the run time was spent in pair search, +72: NOTE: 6 % of the run time was spent in domain decomposition, +72: 33 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 1.303 0.326 399.9 +72: Time: 0.468 0.117 399.7 72: (ns/day) (hour/ns) -72: Performance: 3.976 6.037 +72: Performance: 11.070 2.168 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 72: @@ -288593,15 +287872,15 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 14 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.760 0.190 399.8 +72: Time: 0.357 0.089 399.6 72: (ns/day) (hour/ns) -72: Performance: 6.814 3.522 -72: [ OK ] CompelTest.SwapCanRun (1680 ms) -72: [----------] 1 test from CompelTest (1680 ms total) +72: Performance: 14.491 1.656 +72: [ OK ] CompelTest.SwapCanRun (480 ms) +72: [----------] 1 test from CompelTest (480 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -288610,6 +287889,13 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to 1600961534 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -288619,13 +287905,6 @@ 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: -72: Setting the LD random seed to -536870955 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -288635,14 +287914,14 @@ 72: 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -288652,19 +287931,33 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 45 % of the run time was spent in domain decomposition, -72: 31 % of the run time was spent in pair search, +72: NOTE: 16 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.111 0.028 399.6 +72: Time: 0.001 0.000 370.1 72: (ns/day) (hour/ns) -72: Performance: 3.122 7.687 +72: Performance: 316.773 0.076 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to -14337 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -288688,17 +287981,6 @@ 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: -72: [ OK ] BondedInteractionsTest.NormalBondWorks (53 ms) -72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks -72: Setting the LD random seed to -22534 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: -72: This run will generate roughly 0 Mb of data 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. @@ -288709,19 +287991,33 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 56 % of the run time was spent in domain decomposition, -72: 27 % of the run time was spent in pair search, +72: NOTE: 17 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 5 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.126 0.031 399.7 +72: Time: 0.001 0.000 370.6 72: (ns/day) (hour/ns) -72: Performance: 2.744 8.745 +72: Performance: 328.547 0.073 +72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to -1184174853 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288745,17 +288041,6 @@ 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: -72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (52 ms) -72: [ RUN ] BondedInteractionsTest.NormalAngleWorks -72: Setting the LD random seed to -1160012853 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: -72: This run will generate roughly 0 Mb of data 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. @@ -288766,19 +288051,31 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 47 % of the run time was spent in domain decomposition, -72: 20 % of the run time was spent in pair search, +72: NOTE: 17 % of the run time was spent in domain decomposition, +72: 13 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.104 0.026 399.5 +72: Time: 0.001 0.000 370.6 72: (ns/day) (hour/ns) -72: Performance: 3.317 7.236 +72: Performance: 328.399 0.073 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to -604324870 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288797,6 +288094,8 @@ 72: 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288807,38 +288106,30 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (45 ms) -72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks -72: Setting the LD random seed to -1278757910 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: -72: This run will generate roughly 0 Mb of data 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 39 % of the run time was spent in domain decomposition, -72: 37 % of the run time was spent in pair search, +72: NOTE: 16 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 5 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.111 0.028 399.6 +72: Time: 0.001 0.000 372.0 72: (ns/day) (hour/ns) -72: Performance: 3.110 7.717 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (53 ms) +72: Performance: 342.360 0.070 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -580916013 +72: Setting the LD random seed to -696254471 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288863,14 +288154,14 @@ 72: 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -288880,22 +288171,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 46 % of the run time was spent in domain decomposition, -72: 30 % of the run time was spent in pair search, +72: NOTE: 15 % of the run time was spent in domain decomposition, +72: 11 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.108 0.027 399.6 +72: Time: 0.001 0.000 373.1 72: (ns/day) (hour/ns) -72: Performance: 3.203 7.493 +72: Performance: 292.130 0.082 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (51 ms) -72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks -72: Setting the LD random seed to -67108993 +72: Setting the LD random seed to -604390513 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288903,8 +288194,6 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288922,6 +288211,8 @@ 72: 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288937,16 +288228,16 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 35 % of the run time was spent in domain decomposition, -72: 29 % of the run time was spent in pair search, +72: NOTE: 20 % of the run time was spent in domain decomposition, +72: 10 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.119 0.030 399.6 +72: Time: 0.001 0.000 377.3 72: (ns/day) (hour/ns) -72: Performance: 2.892 8.299 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (56 ms) -72: [----------] 6 tests from BondedInteractionsTest (312 ms total) +72: Performance: 265.097 0.091 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) +72: [----------] 6 tests from BondedInteractionsTest (31 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -288964,15 +288255,17 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -46793220 +72: Setting the LD random seed to -545564227 72: 72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: -72: Setting gen_seed to -1377140817 +72: Setting gen_seed to 1941175806 72: 72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group rest is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -288983,8 +288276,6 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -288992,19 +288283,19 @@ 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: -72: NOTE: 56 % of the run time was spent in domain decomposition, -72: 24 % of the run time was spent in pair search, +72: NOTE: 26 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 8 % of the run time was spent communicating energies, +72: NOTE: 5 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.136 0.034 396.7 +72: Time: 0.001 0.000 292.5 72: (ns/day) (hour/ns) -72: Performance: 5.042 4.760 +72: Performance: 796.895 0.030 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (66 ms) +72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -289015,7 +288306,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -138560004 +72: Setting the LD random seed to 2138988519 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289028,8 +288319,6 @@ 72: Number of degrees of freedom in T-Coupling group rest is 1293.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: -72: There were 2 NOTEs -72: 72: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -289037,6 +288326,8 @@ 72: Estimate for the relative computational load of the PME mesh part: 0.23 72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 2 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289055,22 +288346,18 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.3%. -72: The balanceable part of the MD step is 20%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.3%. -72: +72: Average load imbalance: 0.4%. +72: The balanceable part of the MD step is 63%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.3%. 72: -72: NOTE: 11 % of the run time was spent in domain decomposition, -72: 2 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 3.722 0.931 400.0 +72: Time: 0.090 0.023 399.0 72: (ns/day) (hour/ns) -72: Performance: 3.900 6.154 +72: Performance: 161.270 0.149 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (4914 ms) -72: [----------] 2 tests from BoxDeformationTest (4985 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1305 ms) +72: [----------] 2 tests from BoxDeformationTest (1310 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest 72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -289084,7 +288371,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -11551049 +72: Setting the LD random seed to 998193973 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289118,16 +288405,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 29527.73 72: -72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: -72: Removing center of mass motion in the presence of position restraints -72: might cause artifacts. When you are using position restraints to -72: equilibrate a macro-molecule, the artifacts are usually negligible. -72: -72: -72: There were 4 NOTEs -72: -72: There was 1 WARNING -72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm @@ -289142,6 +288419,16 @@ 72: Chain1: 2.228 2.186 2.401 72: 72: This run will generate roughly 1 Mb of data +72: +72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: +72: Removing center of mass motion in the presence of position restraints +72: might cause artifacts. When you are using position restraints to +72: equilibrate a macro-molecule, the artifacts are usually negligible. +72: +72: +72: There were 4 NOTEs +72: +72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 72: @@ -289158,13 +288445,19 @@ 72: 72: Writing final coordinates. 72: +72: NOTE: 10 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 12 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 1.502 0.375 399.9 +72: Time: 0.558 0.139 399.7 72: (ns/day) (hour/ns) -72: Performance: 5.063 4.741 +72: Performance: 13.627 1.761 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (828 ms) -72: [----------] 1 test from PositionRestraintCommTest (832 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (346 ms) +72: [----------] 1 test from PositionRestraintCommTest (346 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -289173,10 +288466,10 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1895992345 +72: Setting the LD random seed to -1476944897 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289193,12 +288486,6 @@ 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.95 -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289206,9 +288493,15 @@ 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.95 +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289224,20 +288517,20 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 16 % of the run time was spent in domain decomposition, -72: 6 % of the run time was spent in pair search, +72: NOTE: 19 % of the run time was spent in domain decomposition, +72: 11 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.384 0.096 399.7 +72: Time: 0.178 0.044 399.4 72: (ns/day) (hour/ns) -72: Performance: 4.492 5.343 +72: Performance: 9.717 2.470 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 2060967915 +72: Setting the LD random seed to -43516418 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289270,8 +288563,6 @@ 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289279,6 +288570,8 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -289288,14 +288581,14 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 11 % of the run time was spent in domain decomposition, +72: NOTE: 15 % of the run time was spent in domain decomposition, 72: 9 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.313 0.078 399.6 +72: Time: 0.229 0.057 399.4 72: (ns/day) (hour/ns) -72: Performance: 5.513 4.353 +72: Performance: 7.542 3.182 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -289303,40 +288596,24 @@ 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: -72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance -72: < 0 -72: -72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (41305 ms) +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (27517 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -72: Setting the LD random seed to -33554561 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Generating 1-4 interactions: fudge = 0.5 -72: -72: NOTE 2 [file ala.top, line 256]: -72: For energy conservation with LINCS, lincs_iter should be 2 or larger. -72: -72: -72: Number of degrees of freedom in T-Coupling group rest is 54.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -72: -72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: -72: The optimal PME mesh load for parallel simulations is below 0.5 -72: and for highly parallel simulations between 0.25 and 0.33, -72: for higher performance, increase the cut-off and the PME grid spacing. -72: -72: +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: +72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance +72: < 0 72: -72: There were 3 NOTEs +72: Setting the LD random seed to -138721415 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289344,7 +288621,14 @@ 72: 72: turning H bonds into constraints... 72: +72: NOTE 2 [file ala.top, line 256]: +72: For energy conservation with LINCS, lincs_iter should be 2 or larger. +72: +72: +72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' +72: Number of degrees of freedom in T-Coupling group rest is 54.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z @@ -289352,7 +288636,16 @@ 72: 72: Estimate for the relative computational load of the PME mesh part: 0.95 72: +72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: +72: The optimal PME mesh load for parallel simulations is below 0.5 +72: and for highly parallel simulations between 0.25 and 0.33, +72: for higher performance, increase the cut-off and the PME grid spacing. +72: +72: +72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289373,18 +288666,18 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.365 0.091 399.7 +72: Time: 0.262 0.066 399.5 72: (ns/day) (hour/ns) -72: Performance: 4.733 5.071 +72: Performance: 6.587 3.643 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Generating 1-4 interactions: fudge = 0.5 -72: Setting the LD random seed to -1094657 +72: Setting the LD random seed to -36845701 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289396,9 +288689,17 @@ 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.95 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289406,6 +288707,8 @@ 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -289415,16 +288718,6 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.95 -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -289434,14 +288727,14 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 15 % of the run time was spent in domain decomposition, +72: NOTE: 16 % of the run time was spent in domain decomposition, 72: 9 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.316 0.079 399.7 +72: Time: 0.222 0.056 399.4 72: (ns/day) (hour/ns) -72: Performance: 5.456 4.399 +72: Performance: 7.770 3.089 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -289454,14 +288747,20 @@ 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (247 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (41553 ms total) +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (184 ms) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (27704 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -72: Setting the LD random seed to -12657717 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: +72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance +72: < 0 +72: +72: Setting the LD random seed to -548016145 72: 72: Generated 3 of the 3 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: @@ -289470,14 +288769,6 @@ 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -72: -72: This run will generate roughly 0 Mb of data -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: -72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance -72: < 0 -72: -72: Generating 1-4 interactions: fudge = 0.5 72: Pull group 1 'FirstWaterMolecule' has 3 atoms 72: Pull group 2 'SecondWaterMolecule' has 3 atoms 72: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -289486,7 +288777,9 @@ 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: +72: 72: There was 1 NOTE +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289502,23 +288795,27 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 15 % of the run time was spent in domain decomposition, -72: 16 % of the run time was spent in pair search, +72: NOTE: 13 % of the run time was spent in domain decomposition, +72: 15 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.176 0.044 399.3 +72: Time: 0.222 0.056 399.4 72: (ns/day) (hour/ns) -72: Performance: 9.789 2.452 +72: Performance: 7.758 3.094 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 845062046 +72: Generating 1-4 interactions: fudge = 0.5 +72: Pull group 1 'FirstWaterMolecule' has 3 atoms +72: Pull group 2 'SecondWaterMolecule' has 3 atoms +72: Number of degrees of freedom in T-Coupling group rest is 9.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: Setting the LD random seed to -1074364933 72: 72: Generated 3 of the 3 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: @@ -289527,16 +288824,10 @@ 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -72: Pull group 1 'FirstWaterMolecule' has 3 atoms -72: Pull group 2 'SecondWaterMolecule' has 3 atoms -72: Number of degrees of freedom in T-Coupling group rest is 9.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Pull group natoms pbc atom distance at start reference at t=0 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: -72: This run will generate roughly 0 Mb of data -72: 72: There was 1 NOTE 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -289546,6 +288837,8 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -289555,14 +288848,13 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 16 % of the run time was spent in domain decomposition, -72: 18 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) +72: NOTE: 10 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.167 0.042 399.2 +72: Time: 1.677 0.419 399.9 72: (ns/day) (hour/ns) -72: Performance: 10.347 2.320 +72: Performance: 1.030 23.294 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -289575,8 +288867,8 @@ 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (142 ms) -72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (142 ms total) +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (545 ms) +72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (546 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -289590,8 +288882,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289657,19 +288949,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.6%. -72: The balanceable part of the MD step is 60%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.4%. +72: Average load imbalance: 4.6%. +72: The balanceable part of the MD step is 57%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.6%. 72: 72: -72: NOTE: 22 % of the run time was spent in domain decomposition, -72: 13 % of the run time was spent in pair search, +72: NOTE: 25 % of the run time was spent in domain decomposition, +72: 8 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.296 0.074 398.5 +72: Time: 0.492 0.123 399.7 72: (ns/day) (hour/ns) -72: Performance: 10.462 2.294 +72: Performance: 6.323 3.796 72: 72: 72: @@ -289682,20 +288974,11 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (96 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (340 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' +72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -289724,16 +289007,15 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -72: Can not increase nstlist because an NVE ensemble is used -72: Using 2 MPI processes -72: Using 2 OpenMP threads per MPI process +72: Generated 2145 of the 2145 non-bonded parameter combinations 72: +72: Generated 2145 of the 2145 1-4 parameter combinations 72: -72: NOTE: The number of threads is not equal to the number of (logical) cpus -72: and the -pin option is set to auto: will not pin threads to cpus. -72: This can lead to significant performance degradation. -72: Consider using -pin on (and -pinoffset in case you run multiple jobs). +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: @@ -289744,6 +289026,16 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data +72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +72: Can not increase nstlist because an NVE ensemble is used +72: Using 2 MPI processes +72: Using 2 OpenMP threads per MPI process +72: +72: +72: NOTE: The number of threads is not equal to the number of (logical) cpus +72: and the -pin option is set to auto: will not pin threads to cpus. +72: This can lead to significant performance degradation. +72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: @@ -289752,25 +289044,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.0%. -72: The balanceable part of the MD step is 58%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.2%. +72: Average load imbalance: 6.5%. +72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.4%. 72: 72: 72: NOTE: 23 % of the run time was spent in domain decomposition, -72: 13 % of the run time was spent in pair search, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.299 0.075 398.4 +72: Time: 0.415 0.104 398.9 72: (ns/day) (hour/ns) -72: Performance: 10.350 2.319 -72: -72: +72: Performance: 7.481 3.208 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (98 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289781,9 +289069,13 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (146 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -289811,22 +289103,12 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING @@ -289840,6 +289122,16 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: starting mdrun 'Alanine-dipeptide' 72: 8 steps, 0.0 ps. 72: @@ -289848,22 +289140,26 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.2%. +72: Average load imbalance: 2.0%. 72: The balanceable part of the MD step is 59%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.3%. +72: Part of the total run time spent waiting due to load imbalance: 1.2%. 72: 72: -72: NOTE: 22 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in domain decomposition, +72: 13 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.299 0.075 398.5 +72: Time: 0.292 0.073 398.5 72: (ns/day) (hour/ns) -72: Performance: 10.363 2.316 +72: Performance: 10.594 2.265 +72: 72: 72: 72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (97 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289873,12 +289169,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (101 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 72: Generated 2145 of the 2145 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289888,6 +289179,17 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: Generating 1-4 interactions: fudge = 0.5 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -289922,16 +289224,6 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -289944,9 +289236,9 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.4%. +72: Average load imbalance: 0.1%. 72: The balanceable part of the MD step is 63%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.3%. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: 72: NOTE: 19 % of the run time was spent in domain decomposition, @@ -289954,12 +289246,16 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.350 0.088 399.7 +72: Time: 0.353 0.088 399.7 72: (ns/day) (hour/ns) -72: Performance: 8.874 2.704 +72: Performance: 8.811 2.724 +72: 72: 72: 72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (111 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289969,11 +289265,16 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: +72: Generated 2145 of the 2145 1-4 parameter combinations 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (116 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 -72: Generating 1-4 interactions: fudge = 0.5 +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -289993,35 +289294,26 @@ 72: determining the Verlet buffer size 72: 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' -72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process @@ -290052,12 +289344,18 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.359 0.090 399.6 +72: Time: 0.355 0.089 399.6 72: (ns/day) (hour/ns) -72: Performance: 8.663 2.770 +72: Performance: 8.759 2.740 +72: 72: 72: 72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (112 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 +72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290067,12 +289365,6 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (113 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: @@ -290137,12 +289429,16 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.303 0.076 398.6 +72: Time: 0.294 0.074 398.5 72: (ns/day) (hour/ns) -72: Performance: 10.221 2.348 +72: Performance: 10.528 2.280 +72: 72: 72: 72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (98 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290152,12 +289448,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 -72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (105 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290167,16 +289459,6 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290190,12 +289472,22 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING @@ -290220,14 +289512,14 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.303 0.076 398.5 +72: Time: 0.299 0.075 398.4 72: (ns/day) (hour/ns) -72: Performance: 10.237 2.344 +72: Performance: 10.355 2.318 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (103 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (101 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -290303,11 +289595,15 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.295 0.074 398.6 +72: Time: 0.294 0.074 398.5 72: (ns/day) (hour/ns) -72: Performance: 10.518 2.282 +72: Performance: 10.555 2.274 +72: +72: 72: 72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (100 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290318,10 +289614,6 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (101 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: @@ -290344,26 +289636,26 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes @@ -290379,17 +289671,21 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 10 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 13 % of the run time was spent in domain decomposition, +72: 8 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.783 0.203 386.5 +72: Time: 0.246 0.062 399.5 72: (ns/day) (hour/ns) -72: Performance: 3.838 6.253 +72: Performance: 12.628 1.901 72: 72: 72: +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (99 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290399,11 +289695,14 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: +72: Generated 2145 of the 2145 1-4 parameter combinations 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (242 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 -72: Generating 1-4 interactions: fudge = 0.5 +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -290418,23 +289717,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: -72: -72: There were 4 NOTEs -72: -72: There was 1 WARNING -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm @@ -290443,7 +289725,17 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: +72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 4 NOTEs +72: +72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: @@ -290465,11 +289757,15 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.254 0.064 399.5 +72: Time: 0.251 0.063 398.2 72: (ns/day) (hour/ns) -72: Performance: 12.238 1.961 +72: Performance: 12.339 1.945 +72: +72: 72: 72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (104 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290480,12 +289776,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 -72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (115 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290541,20 +289833,20 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 13 % of the run time was spent in domain decomposition, -72: 8 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in domain decomposition, +72: 10 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.246 0.062 399.5 +72: Time: 0.401 0.100 399.7 72: (ns/day) (hour/ns) -72: Performance: 12.606 1.904 +72: Performance: 7.746 3.098 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (102 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1299 ms total) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (141 ms) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1459 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -290573,7 +289865,16 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -558694729 +72: +72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -290581,23 +289882,14 @@ 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -222430477 -72: -72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. @@ -290611,21 +289903,24 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.0%. -72: The balanceable part of the MD step is 58%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.0%. +72: Average load imbalance: 0.1%. +72: The balanceable part of the MD step is 57%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 24 % of the run time was spent in domain decomposition, +72: NOTE: 25 % of the run time was spent in domain decomposition, 72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.232 0.058 399.6 +72: Time: 0.236 0.059 399.5 72: (ns/day) (hour/ns) -72: Performance: 26.764 0.897 +72: Performance: 26.304 0.912 72: 72: +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (78 ms) +72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290640,13 +289935,24 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -420479081 +72: +72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -290654,20 +289960,6 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (72 ms) -72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -33603653 -72: -72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -290681,18 +289973,18 @@ 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.0%. -72: The balanceable part of the MD step is 58%, load imbalance is computed from this. +72: The balanceable part of the MD step is 57%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: -72: NOTE: 25 % of the run time was spent in domain decomposition, +72: NOTE: 24 % of the run time was spent in domain decomposition, 72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.234 0.059 399.5 +72: Time: 0.236 0.059 399.5 72: (ns/day) (hour/ns) -72: Performance: 26.566 0.903 +72: Performance: 26.355 0.911 72: 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -290724,7 +290016,7 @@ 72: Using 2 OpenMP threads per MPI process 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (72 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (76 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -290732,7 +290024,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -673776163 +72: Setting gen_seed to -71838759 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: @@ -290762,7 +290054,7 @@ 72: Core t (s) Wall t (s) (%) 72: Time: 0.276 0.069 399.6 72: (ns/day) (hour/ns) -72: Performance: 22.519 1.066 +72: Performance: 22.489 1.067 72: 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -290779,28 +290071,28 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +72: Net Acceleration in X direction, will not be corrected +72: Net Acceleration in Y direction, will not be corrected +72: Net Acceleration in Z direction, will not be corrected +72: +72: There were 3 NOTEs 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (83 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: Generated 3 of the 3 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 2147400885 +72: Setting gen_seed to -571293697 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -72: Net Acceleration in X direction, will not be corrected -72: Net Acceleration in Y direction, will not be corrected -72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes @@ -290819,30 +290111,30 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.8%. -72: The balanceable part of the MD step is 60%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.5%. +72: Average load imbalance: 0.0%. +72: The balanceable part of the MD step is 62%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: -72: NOTE: 20 % of the run time was spent in domain decomposition, +72: NOTE: 21 % of the run time was spent in domain decomposition, 72: 14 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.287 0.072 399.6 +72: Time: 0.275 0.069 399.6 72: (ns/day) (hour/ns) -72: Performance: 21.662 1.108 +72: Performance: 22.574 1.063 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (87 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (315 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (82 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (323 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (51270 ms total) +72: [==========] 29 tests from 8 test suites ran. (32257 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 51.59 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 32.46 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -290884,7 +290176,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to 1606156287 +73: Setting the LD random seed to -939589634 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290919,11 +290211,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.655 0.328 200.0 +73: Time: 0.073 0.036 199.6 73: (ns/day) (hour/ns) -73: Performance: 106.015 0.226 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (384 ms) -73: [----------] 1 test from DispersionCorrectionTest (384 ms total) +73: Performance: 952.300 0.025 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (75 ms) +73: [----------] 1 test from DispersionCorrectionTest (75 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -290950,7 +290242,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -12648970 +73: Setting the LD random seed to 2147064791 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290979,11 +290271,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.168 0.084 199.8 +73: Time: 0.110 0.055 199.8 73: (ns/day) (hour/ns) -73: Performance: 22.586 1.063 -73: [ OK ] OriresTest.OriresCanRun (593 ms) -73: [----------] 1 test from OriresTest (593 ms total) +73: Performance: 34.613 0.693 +73: [ OK ] OriresTest.OriresCanRun (325 ms) +73: [----------] 1 test from OriresTest (325 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -291015,7 +290307,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to 1939592183 +73: Setting the LD random seed to -589308033 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291036,13 +290328,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.464 0.232 199.9 +73: Time: 0.019 0.010 199.0 73: (ns/day) (hour/ns) -73: Performance: 19.542 1.228 +73: Performance: 465.327 0.052 73: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (59889 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (40550 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -291086,7 +290378,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -1090652329 +73: Setting the LD random seed to 1865907965 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291105,18 +290397,18 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.007 0.003 196.7 +73: Time: 0.020 0.010 198.8 73: (ns/day) (hour/ns) -73: Performance: 1347.024 0.018 +73: Performance: 454.489 0.053 73: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (22113 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (82003 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16521 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (57072 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (82992 ms total) +73: [==========] 5 tests from 3 test suites ran. (57484 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 83.31 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 57.75 sec test 74 Start 74: Minimize1RankTests @@ -291187,7 +290479,7 @@ 74: Maximum force = 1.8629692e+02 on atom 13 74: Norm of force = 8.7721836e+01 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (544 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (159 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291214,6 +290506,8 @@ 74: 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291223,8 +290517,6 @@ 74: 74: 74: There were 4 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291252,9 +290544,7 @@ 74: Maximum force = 4.2726685e+02 on atom 13 74: Norm of force = 1.8452681e+02 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (316 ms) -74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 -74: +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291265,6 +290555,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: +74: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (148 ms) +74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 74: @@ -291282,8 +290574,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291293,6 +290583,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291317,7 +290609,7 @@ 74: Maximum force = 9.9988691e+03 on atom 9 74: Norm of force = 4.6167015e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (144 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291330,8 +290622,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291389,7 +290681,9 @@ 74: Maximum force = 7.4208760e+03 on atom 9 74: Norm of force = 3.5692977e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms) +74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291400,15 +290694,28 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (204 ms) -74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: Generating 1-4 interactions: fudge = 0.5 +74: Generated 2145 of the 2145 non-bonded parameter combinations +74: +74: Generated 2145 of the 2145 1-4 parameter combinations +74: +74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' +74: +74: turning all bonds into constraints... 74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest 74: using constraints = h-bonds instead, this will also improve performance. 74: +74: +74: Cleaning up constraints and constant bonded interactions with virtual sites +74: +74: Removed 18 Angles with virtual sites, 21 left +74: +74: Removed 10 Proper Dih.s with virtual sites, 44 left +74: +74: Converted 15 Constraints with virtual sites to connections, 7 left 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: @@ -291427,29 +290734,14 @@ 74: 74: 74: There were 5 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: -74: Generated 2145 of the 2145 non-bonded parameter combinations -74: -74: Generated 2145 of the 2145 1-4 parameter combinations -74: -74: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' -74: -74: turning all bonds into constraints... -74: -74: Cleaning up constraints and constant bonded interactions with virtual sites -74: -74: Removed 18 Angles with virtual sites, 21 left -74: -74: Removed 10 Proper Dih.s with virtual sites, 44 left -74: -74: Converted 15 Constraints with virtual sites to connections, 7 left -74: -74: This run will generate roughly 0 Mb of data 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -291470,7 +290762,7 @@ 74: Maximum force = 4.5702216e+02 on atom 17 74: Norm of force = 1.8327095e+02 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (152 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291483,8 +290775,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 2145 of the 2145 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 +74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: @@ -291558,11 +290850,11 @@ 74: Maximum force = 2.1840109e+02 on atom 17 74: Norm of force = 7.9232004e+01 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (226 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1592 ms total) +74: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (435 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest -74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291577,8 +290869,6 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: -74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -291590,6 +290880,8 @@ 74: 74: 74: There were 3 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291611,13 +290903,8 @@ 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (24 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' -74: -74: This run will generate roughly 0 Mb of data 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291629,8 +290916,13 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291664,7 +290956,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (28 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291681,10 +290973,10 @@ 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: This run will generate roughly 0 Mb of data 74: @@ -291725,7 +291017,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (15 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291788,8 +291080,10 @@ 74: Maximum force = 9.9704229e+03 on atom 9 74: Norm of force = 4.6227534e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 -74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. @@ -291799,8 +291093,6 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (189 ms) -74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: @@ -291816,6 +291108,8 @@ 74: 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291827,8 +291121,6 @@ 74: There were 4 NOTEs 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process -74: -74: This run will generate roughly 0 Mb of data 74: Using 2 OpenMP threads 74: 74: @@ -291854,7 +291146,9 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms) +74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291869,10 +291163,8 @@ 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: -74: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (201 ms) -74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291886,8 +291178,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291899,6 +291189,8 @@ 74: There were 4 NOTEs 74: 74: There was 1 WARNING +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291936,13 +291228,13 @@ 74: Maximum force = 1.2685385e+04 on atom 10 74: Norm of force = 6.0643598e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (193 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (666 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (164 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (2271 ms total) +74: [==========] 12 tests from 2 test suites ran. (608 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 2.58 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 0.77 sec test 75 Start 75: Minimize2RankTests @@ -291978,8 +291270,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291989,6 +291279,8 @@ 75: 75: 75: There were 4 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292013,7 +291305,9 @@ 75: Maximum force = 1.8629709e+02 on atom 13 75: Norm of force = 8.7721970e+01 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (188 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292024,8 +291318,6 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (863 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: Generated 330891 of the 330891 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 75: @@ -292078,7 +291370,9 @@ 75: Maximum force = 4.2727243e+02 on atom 13 75: Norm of force = 1.8452909e+02 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (151 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292089,10 +291383,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (715 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 -75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 +75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292154,7 +291446,7 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (338 ms) +75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (51 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 @@ -292177,8 +291469,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292188,6 +291478,8 @@ 75: 75: 75: There were 5 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292215,9 +291507,7 @@ 75: Maximum force = 7.4208833e+03 on atom 9 75: Norm of force = 3.5692986e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (523 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 -75: +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292229,27 +291519,17 @@ 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 75: Generating 1-4 interactions: fudge = 0.5 +75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (133 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: -75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' -75: -75: turning all bonds into constraints... -75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been 75: parametrized only with constraints involving hydrogen atoms. We suggest 75: using constraints = h-bonds instead, this will also improve performance. 75: -75: -75: Cleaning up constraints and constant bonded interactions with virtual sites -75: -75: Removed 18 Angles with virtual sites, 21 left -75: -75: Removed 10 Proper Dih.s with virtual sites, 44 left -75: -75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -292259,8 +291539,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292270,6 +291548,20 @@ 75: 75: 75: There were 5 NOTEs +75: +75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' +75: +75: turning all bonds into constraints... +75: +75: Cleaning up constraints and constant bonded interactions with virtual sites +75: +75: Removed 18 Angles with virtual sites, 21 left +75: +75: Removed 10 Proper Dih.s with virtual sites, 44 left +75: +75: Converted 15 Constraints with virtual sites to connections, 7 left +75: +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: @@ -292296,7 +291588,9 @@ 75: Maximum force = 4.5702222e+02 on atom 17 75: Norm of force = 1.8327095e+02 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (91 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292307,9 +291601,14 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (282 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations +75: +75: Generated 2145 of the 2145 1-4 parameter combinations +75: +75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' +75: +75: turning all bonds into constraints... 75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been @@ -292320,6 +291619,14 @@ 75: NOTE 4 [file unknown]: 75: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 75: +75: +75: Cleaning up constraints and constant bonded interactions with virtual sites +75: +75: Removed 18 Angles with virtual sites, 21 left +75: +75: Removed 10 Proper Dih.s with virtual sites, 44 left +75: +75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -292329,6 +291636,8 @@ 75: 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292338,23 +291647,6 @@ 75: 75: 75: There were 6 NOTEs -75: Generated 2145 of the 2145 non-bonded parameter combinations -75: -75: Generated 2145 of the 2145 1-4 parameter combinations -75: -75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' -75: -75: turning all bonds into constraints... -75: -75: Cleaning up constraints and constant bonded interactions with virtual sites -75: -75: Removed 18 Angles with virtual sites, 21 left -75: -75: Removed 10 Proper Dih.s with virtual sites, 44 left -75: -75: Converted 15 Constraints with virtual sites to connections, 7 left -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: @@ -292384,8 +291676,8 @@ 75: Maximum force = 2.1838609e+02 on atom 17 75: Norm of force = 7.9233324e+01 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (507 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3239 ms total) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (187 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (805 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -292437,7 +291729,9 @@ 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (25 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292448,8 +291742,13 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292460,13 +291759,6 @@ 75: 75: There were 3 NOTEs 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (120 ms) -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: This run will generate roughly 0 Mb of data 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process 75: @@ -292490,7 +291782,7 @@ 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (94 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (28 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292525,7 +291817,7 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (11 ms) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292599,10 +291891,10 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (342 ms) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (106 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 -75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 +75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292654,7 +291946,9 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (69 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292669,10 +291963,8 @@ 75: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 75: -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (421 ms) -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 -75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 +75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292699,13 +291991,13 @@ 75: There was 1 WARNING 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (129 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1139 ms total) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (281 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (4419 ms total) +75: [==========] 12 tests from 2 test suites ran. (1102 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 4.70 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 1.31 sec test 76 Start 76: MdrunNonIntegratorTests @@ -292726,9 +292018,9 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 0.219 0.2187 5.4425 2.8793 -76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (35 ms) -76: [----------] 1 test from NonbondedBenchTest (35 ms total) +76: Ewald all geom. 4xM 0.116 0.1161 10.2525 5.4240 +76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (14 ms) +76: [----------] 1 test from NonbondedBenchTest (14 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -292780,10 +292072,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.080 0.040 199.7 +76: Time: 0.002 0.001 194.8 76: (ns/day) (hour/ns) -76: Performance: 36.715 0.654 +76: Performance: 1153.237 0.021 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292799,18 +292094,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 97 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.065 0.032 199.8 +76: Time: 0.001 0.000 191.9 76: (ns/day) (hour/ns) -76: Performance: 45.406 0.529 +76: Performance: 4543.211 0.005 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (147 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -292861,9 +292156,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.188 0.094 199.9 +76: Time: 0.002 0.001 195.6 76: (ns/day) (hour/ns) -76: Performance: 15.629 1.536 +76: Performance: 1531.343 0.016 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292878,18 +292173,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 72 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.065 0.032 199.8 +76: Time: 0.001 0.000 191.6 76: (ns/day) (hour/ns) -76: Performance: 45.382 0.529 +76: Performance: 4467.436 0.005 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (161 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -292934,9 +292229,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.165 0.082 199.9 +76: Time: 0.002 0.001 187.8 76: (ns/day) (hour/ns) -76: Performance: 17.832 1.346 +76: Performance: 1113.025 0.022 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: @@ -292952,18 +292247,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 66 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.064 0.032 199.8 +76: Time: 0.001 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 45.778 0.524 +76: Performance: 2177.658 0.011 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (130 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (10 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -293010,9 +292305,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.163 0.081 199.9 +76: Time: 0.002 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 18.034 1.331 +76: Performance: 1351.007 0.018 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: @@ -293028,18 +292323,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 73 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.082 0.041 199.9 +76: Time: 0.002 0.001 194.1 76: (ns/day) (hour/ns) -76: Performance: 35.955 0.667 +76: Performance: 1632.378 0.015 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (141 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (12 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -293098,13 +292393,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 19 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.190 0.095 199.9 +76: Time: 0.002 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 15.487 1.550 +76: Performance: 1414.278 0.017 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293119,18 +292411,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 63 % of the run time was spent in pair search, +76: NOTE: 30 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.065 0.032 199.8 +76: Time: 0.001 0.000 192.1 76: (ns/day) (hour/ns) -76: Performance: 45.426 0.528 +76: Performance: 3911.488 0.006 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (419 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (176 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -293189,13 +292481,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 14 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.235 0.117 199.9 +76: Time: 0.002 0.001 195.2 76: (ns/day) (hour/ns) -76: Performance: 12.502 1.920 +76: Performance: 1257.264 0.019 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293210,18 +292499,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 74 % of the run time was spent in pair search, +76: NOTE: 30 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.034 199.8 +76: Time: 0.001 0.000 190.7 76: (ns/day) (hour/ns) -76: Performance: 43.773 0.548 +76: Performance: 4467.436 0.005 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (429 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (147 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -293275,9 +292564,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.161 0.080 199.9 +76: Time: 0.002 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 18.246 1.315 +76: Performance: 1668.181 0.014 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: @@ -293293,18 +292582,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 63 % of the run time was spent in pair search, +76: NOTE: 30 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.078 0.039 199.8 +76: Time: 0.001 0.000 191.9 76: (ns/day) (hour/ns) -76: Performance: 37.712 0.636 +76: Performance: 3774.874 0.006 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (396 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (148 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -293360,9 +292649,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.230 0.115 199.9 +76: Time: 0.002 0.001 193.5 76: (ns/day) (hour/ns) -76: Performance: 12.786 1.877 +76: Performance: 1656.964 0.014 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: @@ -293378,18 +292667,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 36 % of the run time was spent in pair search, +76: NOTE: 31 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.069 0.035 199.8 +76: Time: 0.001 0.000 192.1 76: (ns/day) (hour/ns) -76: Performance: 42.383 0.566 +76: Performance: 3630.285 0.007 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (429 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (149 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -293474,9 +292763,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.444 0.222 199.9 +76: Time: 0.003 0.002 194.7 76: (ns/day) (hour/ns) -76: Performance: 6.611 3.630 +76: Performance: 845.422 0.028 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -293493,18 +292782,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 50 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.033 199.8 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 44.061 0.545 +76: Performance: 2386.902 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (309 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -293589,9 +292878,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.498 0.249 199.9 +76: Time: 0.004 0.002 195.8 76: (ns/day) (hour/ns) -76: Performance: 5.893 4.073 +76: Performance: 653.020 0.037 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -293608,18 +292897,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 50 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.066 0.033 199.8 +76: Time: 0.002 0.001 194.7 76: (ns/day) (hour/ns) -76: Performance: 44.476 0.540 +76: Performance: 1788.790 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (315 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (14 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -293697,9 +292986,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.412 0.206 199.9 +76: Time: 0.003 0.002 195.3 76: (ns/day) (hour/ns) -76: Performance: 7.135 3.364 +76: Performance: 839.089 0.029 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: @@ -293717,18 +293006,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 47 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.070 0.035 199.8 +76: Time: 0.001 0.001 192.6 76: (ns/day) (hour/ns) -76: Performance: 41.857 0.573 +76: Performance: 2006.708 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (320 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (60 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -293808,9 +293097,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.650 0.325 200.0 +76: Time: 0.005 0.002 196.3 76: (ns/day) (hour/ns) -76: Performance: 4.520 5.310 +76: Performance: 618.223 0.039 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: @@ -293828,19 +293117,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 47 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.070 0.035 199.8 +76: Time: 0.001 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 41.932 0.572 +76: Performance: 2145.054 0.011 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (420 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (3622 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (32 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (782 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -293908,13 +293197,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.185 0.093 199.8 +76: Time: 0.003 0.002 193.9 76: (ns/day) (hour/ns) -76: Performance: 15.852 1.514 +76: Performance: 916.619 0.026 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293929,18 +293215,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.030 199.7 +76: Time: 0.002 0.001 191.8 76: (ns/day) (hour/ns) -76: Performance: 49.148 0.488 +76: Performance: 1789.310 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (146 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (15 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -294006,13 +293292,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.184 0.092 199.8 +76: Time: 0.005 0.003 195.4 76: (ns/day) (hour/ns) -76: Performance: 15.960 1.504 +76: Performance: 543.934 0.044 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294027,18 +293310,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.061 0.030 199.7 +76: Time: 0.002 0.001 192.4 76: (ns/day) (hour/ns) -76: Performance: 48.378 0.496 +76: Performance: 1850.028 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (145 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -294104,13 +293387,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.181 0.091 199.9 +76: Time: 0.003 0.002 194.0 76: (ns/day) (hour/ns) -76: Performance: 16.223 1.479 +76: Performance: 927.381 0.026 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294125,18 +293405,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 49.377 0.486 +76: Performance: 1982.173 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (141 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -294202,13 +293482,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.181 0.091 199.9 +76: Time: 0.005 0.003 195.7 76: (ns/day) (hour/ns) -76: Performance: 16.205 1.481 +76: Performance: 557.671 0.043 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294223,18 +293500,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.030 199.7 +76: Time: 0.001 0.001 193.2 76: (ns/day) (hour/ns) -76: Performance: 49.103 0.489 +76: Performance: 1892.074 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (141 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -294300,13 +293577,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.182 0.091 199.9 +76: Time: 0.003 0.002 193.7 76: (ns/day) (hour/ns) -76: Performance: 16.167 1.484 +76: Performance: 930.041 0.026 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294321,18 +293595,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.030 199.7 +76: Time: 0.001 0.001 192.6 76: (ns/day) (hour/ns) -76: Performance: 49.115 0.489 +76: Performance: 2077.071 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (144 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -294398,13 +293672,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.184 0.092 199.9 +76: Time: 0.004 0.002 195.2 76: (ns/day) (hour/ns) -76: Performance: 15.917 1.508 +76: Performance: 697.057 0.034 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294419,18 +293690,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.030 199.7 +76: Time: 0.001 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 49.201 0.488 +76: Performance: 2015.901 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (144 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -294497,9 +293768,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.234 0.117 199.9 +76: Time: 0.003 0.002 194.1 76: (ns/day) (hour/ns) -76: Performance: 12.544 1.913 +76: Performance: 911.465 0.026 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294514,18 +293785,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 49.542 0.484 +76: Performance: 1903.768 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (171 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -294591,13 +293862,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.185 0.093 199.8 +76: Time: 0.003 0.002 194.2 76: (ns/day) (hour/ns) -76: Performance: 15.853 1.514 +76: Performance: 868.301 0.028 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294612,18 +293880,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.030 199.6 +76: Time: 0.001 0.001 192.8 76: (ns/day) (hour/ns) -76: Performance: 48.615 0.494 +76: Performance: 1889.173 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (147 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -294689,13 +293957,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.181 0.091 199.8 +76: Time: 0.003 0.002 193.6 76: (ns/day) (hour/ns) -76: Performance: 16.175 1.484 +76: Performance: 914.577 0.026 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294710,18 +293975,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.002 0.001 193.2 76: (ns/day) (hour/ns) -76: Performance: 49.704 0.483 +76: Performance: 1848.918 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (142 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294787,13 +294052,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.184 0.092 199.8 +76: Time: 0.003 0.002 194.0 76: (ns/day) (hour/ns) -76: Performance: 15.946 1.505 +76: Performance: 895.696 0.027 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294808,18 +294070,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 60 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.033 199.6 +76: Time: 0.001 0.001 191.9 76: (ns/day) (hour/ns) -76: Performance: 43.891 0.547 +76: Performance: 1922.782 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (149 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -294886,9 +294148,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.360 0.180 199.9 +76: Time: 0.003 0.002 193.9 76: (ns/day) (hour/ns) -76: Performance: 8.162 2.940 +76: Performance: 916.073 0.026 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294903,18 +294165,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.233 0.117 199.9 +76: Time: 0.001 0.001 191.9 76: (ns/day) (hour/ns) -76: Performance: 12.587 1.907 +76: Performance: 1890.333 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (384 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -294980,13 +294242,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 12 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.274 0.137 199.9 +76: Time: 0.004 0.002 197.0 76: (ns/day) (hour/ns) -76: Performance: 10.735 2.236 +76: Performance: 667.670 0.036 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295001,18 +294260,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.002 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 49.569 0.484 +76: Performance: 1876.513 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (194 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -295079,9 +294338,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.115 199.9 +76: Time: 0.004 0.002 196.8 76: (ns/day) (hour/ns) -76: Performance: 12.732 1.885 +76: Performance: 712.784 0.034 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295096,18 +294355,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 49.568 0.484 +76: Performance: 1896.151 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -295174,9 +294433,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 196.7 76: (ns/day) (hour/ns) -76: Performance: 12.709 1.888 +76: Performance: 677.286 0.035 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295191,18 +294450,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 49.482 0.485 +76: Performance: 1979.625 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -295269,9 +294528,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 196.8 76: (ns/day) (hour/ns) -76: Performance: 12.700 1.890 +76: Performance: 722.735 0.033 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295286,18 +294545,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.003 0.001 194.6 76: (ns/day) (hour/ns) -76: Performance: 49.560 0.484 +76: Performance: 1092.885 0.022 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -295364,9 +294623,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 196.5 76: (ns/day) (hour/ns) -76: Performance: 12.689 1.891 +76: Performance: 693.761 0.035 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295381,18 +294640,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 192.6 76: (ns/day) (hour/ns) -76: Performance: 49.560 0.484 +76: Performance: 1991.786 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -295459,9 +294718,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 197.0 76: (ns/day) (hour/ns) -76: Performance: 12.700 1.890 +76: Performance: 648.415 0.037 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295476,18 +294735,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.002 0.001 192.3 76: (ns/day) (hour/ns) -76: Performance: 49.525 0.485 +76: Performance: 1869.679 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (167 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -295554,9 +294813,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.234 0.117 199.9 +76: Time: 0.004 0.002 196.6 76: (ns/day) (hour/ns) -76: Performance: 12.550 1.912 +76: Performance: 690.650 0.035 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295571,18 +294830,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 49.645 0.483 +76: Performance: 1913.822 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (168 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -295649,9 +294908,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 196.5 76: (ns/day) (hour/ns) -76: Performance: 12.695 1.891 +76: Performance: 704.632 0.034 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295666,18 +294925,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.002 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 49.554 0.484 +76: Performance: 1880.523 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -295744,9 +295003,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.005 0.002 197.2 76: (ns/day) (hour/ns) -76: Performance: 12.710 1.888 +76: Performance: 618.161 0.039 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295761,18 +295020,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 192.7 76: (ns/day) (hour/ns) -76: Performance: 49.534 0.485 +76: Performance: 2018.543 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -295839,9 +295098,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 196.9 76: (ns/day) (hour/ns) -76: Performance: 12.697 1.890 +76: Performance: 702.062 0.034 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295856,18 +295115,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 192.3 76: (ns/day) (hour/ns) -76: Performance: 49.695 0.483 +76: Performance: 2026.511 0.012 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (166 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -295934,9 +295193,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.231 0.116 199.9 +76: Time: 0.004 0.002 196.9 76: (ns/day) (hour/ns) -76: Performance: 12.691 1.891 +76: Performance: 671.601 0.036 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295951,18 +295210,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.030 199.7 +76: Time: 0.003 0.002 192.7 76: (ns/day) (hour/ns) -76: Performance: 49.199 0.488 +76: Performance: 845.539 0.028 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (167 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -296024,9 +295283,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.216 0.108 199.9 +76: Time: 0.005 0.003 194.5 76: (ns/day) (hour/ns) -76: Performance: 13.610 1.763 +76: Performance: 545.330 0.044 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296042,18 +295301,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 190.8 76: (ns/day) (hour/ns) -76: Performance: 46.379 0.517 +76: Performance: 1460.895 0.016 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (170 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (46 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -296115,9 +295374,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.215 0.108 199.9 +76: Time: 0.004 0.002 192.7 76: (ns/day) (hour/ns) -76: Performance: 13.643 1.759 +76: Performance: 731.488 0.033 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296133,18 +295392,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 190.5 76: (ns/day) (hour/ns) -76: Performance: 46.329 0.518 +76: Performance: 1680.926 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (170 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -296206,9 +295465,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.216 0.108 199.9 +76: Time: 0.004 0.002 194.4 76: (ns/day) (hour/ns) -76: Performance: 13.622 1.762 +76: Performance: 720.200 0.033 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296224,18 +295483,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 46.336 0.518 +76: Performance: 1486.271 0.016 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (170 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (28 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -296297,9 +295556,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.215 0.108 199.9 +76: Time: 0.004 0.002 195.1 76: (ns/day) (hour/ns) -76: Performance: 13.637 1.760 +76: Performance: 696.821 0.034 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296315,18 +295574,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 46.398 0.517 +76: Performance: 1207.486 0.020 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (170 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -296388,9 +295647,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.214 0.107 199.9 +76: Time: 0.004 0.002 195.7 76: (ns/day) (hour/ns) -76: Performance: 13.720 1.749 +76: Performance: 668.830 0.036 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296406,18 +295665,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 191.9 76: (ns/day) (hour/ns) -76: Performance: 46.573 0.515 +76: Performance: 1582.480 0.015 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (167 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -296479,9 +295738,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.213 0.107 199.9 +76: Time: 0.004 0.002 194.6 76: (ns/day) (hour/ns) -76: Performance: 13.755 1.745 +76: Performance: 809.433 0.030 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296497,18 +295756,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 46.490 0.516 +76: Performance: 1836.790 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (167 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (21 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -296570,9 +295829,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.213 0.107 199.9 +76: Time: 0.004 0.002 195.1 76: (ns/day) (hour/ns) -76: Performance: 13.778 1.742 +76: Performance: 799.247 0.030 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296588,18 +295847,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 53 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.033 199.7 +76: Time: 0.002 0.001 191.8 76: (ns/day) (hour/ns) -76: Performance: 44.024 0.545 +76: Performance: 1807.686 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (169 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (21 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -296661,9 +295920,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.216 0.108 199.9 +76: Time: 0.004 0.002 194.6 76: (ns/day) (hour/ns) -76: Performance: 13.596 1.765 +76: Performance: 809.859 0.030 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296679,18 +295938,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.001 0.001 190.3 76: (ns/day) (hour/ns) -76: Performance: 46.339 0.518 +76: Performance: 2305.611 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (170 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296752,9 +296011,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.215 0.108 199.9 +76: Time: 0.004 0.002 194.8 76: (ns/day) (hour/ns) -76: Performance: 13.640 1.760 +76: Performance: 798.418 0.030 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296770,18 +296029,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 52 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.032 199.7 +76: Time: 0.002 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 46.292 0.518 +76: Performance: 1841.732 0.013 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (170 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -296843,9 +296102,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.193 0.097 199.9 +76: Time: 0.003 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 15.215 1.577 +76: Performance: 990.131 0.024 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296861,18 +296120,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 53 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.095 0.047 199.8 +76: Time: 0.002 0.001 191.4 76: (ns/day) (hour/ns) -76: Performance: 30.953 0.775 +76: Performance: 1764.707 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (180 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -296934,9 +296193,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.302 0.151 199.9 +76: Time: 0.003 0.002 194.2 76: (ns/day) (hour/ns) -76: Performance: 9.733 2.466 +76: Performance: 832.063 0.029 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296952,24 +296211,24 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 84 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.097 0.048 199.8 +76: Time: 0.002 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 30.308 0.792 +76: Performance: 1743.235 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (239 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5670 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (20 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (611 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (9347 ms total) +76: [==========] 46 tests from 3 test suites ran. (1416 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 9.66 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 1.49 sec test 77 Start 77: MdrunTpiTests @@ -297006,7 +296265,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (315 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (178 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297034,7 +296293,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (288 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (164 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297062,13 +296321,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (291 ms) -77: [----------] 3 tests from Simple/TpiTest (896 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (155 ms) +77: [----------] 3 tests from Simple/TpiTest (498 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (900 ms total) +77: [==========] 3 tests from 1 test suite ran. (503 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 1.09 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 0.59 sec test 78 Start 78: MdrunMpiTests @@ -297084,18 +296343,16 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Generating 1-4 interactions: fudge = 0.5 -78: Setting the LD random seed to -504381785 +78: Setting the LD random seed to -338691087 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero -78: -78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297110,6 +296367,8 @@ 78: 78: 78: +78: This run will generate roughly 0 Mb of data +78: 78: There were 3 NOTEs 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297126,26 +296385,26 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 65 % of the run time was spent in domain decomposition, -78: 25 % of the run time was spent in pair search, +78: NOTE: 24 % of the run time was spent in domain decomposition, +78: 7 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.077 0.019 399.5 +78: Time: 0.004 0.001 389.7 78: (ns/day) (hour/ns) -78: Performance: 4.489 5.346 +78: Performance: 76.308 0.315 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (74 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (11 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -557391 +78: Setting the LD random seed to -604865537 +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: @@ -297166,9 +296425,9 @@ 78: 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There were 3 NOTEs +78: +78: This run will generate roughly 0 Mb of data 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297184,23 +296443,32 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 42 % of the run time was spent in domain decomposition, -78: 37 % of the run time was spent in pair search, +78: NOTE: 18 % of the run time was spent in domain decomposition, +78: 12 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.074 0.019 399.4 +78: Time: 0.001 0.000 369.3 78: (ns/day) (hour/ns) -78: Performance: 4.659 5.151 +78: Performance: 256.649 0.094 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (46 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (8 ms) 78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: +78: Setting the LD random seed to 1912305579 78: Generating 1-4 interactions: fudge = 0.5 +78: +78: Generated 10 of the 10 non-bonded parameter combinations +78: +78: Generated 10 of the 10 1-4 parameter combinations +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297216,22 +296484,13 @@ 78: 78: 78: There were 3 NOTEs +78: +78: This run will generate roughly 0 Mb of data 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: -78: Setting the LD random seed to -208018953 -78: -78: Generated 10 of the 10 non-bonded parameter combinations -78: -78: Generated 10 of the 10 1-4 parameter combinations -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero -78: -78: This run will generate roughly 0 Mb of data 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -297242,23 +296501,23 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 40 % of the run time was spent in domain decomposition, -78: 38 % of the run time was spent in pair search, +78: NOTE: 19 % of the run time was spent in domain decomposition, +78: 12 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.079 0.020 399.4 +78: Time: 0.001 0.000 370.5 78: (ns/day) (hour/ns) -78: Performance: 4.388 5.469 +78: Performance: 268.933 0.089 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (44 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (7 ms) 78: [ RUN ] MimicTest.BondCuts 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -1611667460 +78: Setting the LD random seed to -805306521 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 @@ -297284,14 +296543,14 @@ 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There were 3 NOTEs 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297308,25 +296567,25 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 51 % of the run time was spent in domain decomposition, -78: 21 % of the run time was spent in pair search, +78: NOTE: 45 % of the run time was spent in domain decomposition, +78: 8 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.096 0.024 399.5 +78: Time: 0.003 0.001 385.2 78: (ns/day) (hour/ns) -78: Performance: 3.603 6.662 +78: Performance: 125.502 0.191 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (53 ms) -78: [----------] 4 tests from MimicTest (221 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (14 ms) +78: [----------] 4 tests from MimicTest (41 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to -537135623 +78: Setting the LD random seed to -323108873 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297339,20 +296598,19 @@ 78: buffer of 10%. Check your energy drift! 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There was 1 NOTE -78: Setting the LD random seed to -182650913 78: -78: Generated 3 of the 3 non-bonded parameter combinations +78: This run will generate roughly 0 Mb of data +78: Setting the LD random seed to 1867892463 78: Generating 1-4 interactions: fudge = 0.5 78: +78: Generated 3 of the 3 non-bonded parameter combinations +78: 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 78: @@ -297363,60 +296621,52 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -1083087105 +78: Number of degrees of freedom in T-Coupling group System is 9.00 +78: Setting the LD random seed to 1524604829 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group rest is 9.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 -78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: NVE simulation with an initial temperature of zero: will use a Verlet -78: buffer of 10%. Check your energy drift! -78: 78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: 78: This run will generate roughly 0 Mb of data -78: -78: There were 2 NOTEs -78: Generating 1-4 interactions: fudge = 0.5 -78: Number of degrees of freedom in T-Coupling group System is 9.00 +78: Number of degrees of freedom in T-Coupling group rest is 9.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: NVE simulation with an initial temperature of zero: will use a Verlet +78: buffer of 10%. Check your energy drift! +78: +78: +78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, 78: for higher performance, increase the cut-off and the PME grid spacing. 78: 78: 78: -78: There was 1 NOTE -78: Setting the LD random seed to -1947243337 +78: There were 2 NOTEs +78: Setting the LD random seed to -1879676997 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: @@ -297432,9 +296682,18 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: 78: This run will generate roughly 0 Mb of data -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: +78: There was 1 NOTE 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process @@ -297451,33 +296710,31 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 8.5%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 4.8%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 3.2%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.5%. 78: 78: -78: NOTE: 17 % of the run time was spent in domain decomposition, -78: 10 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) +78: NOTE: 31 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.566 0.142 399.2 +78: Time: 0.008 0.002 393.8 78: (ns/day) (hour/ns) -78: Performance: 12.796 1.876 +78: Performance: 912.597 0.026 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (165 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -297488,24 +296745,24 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 7 % of the run time was spent communicating energies, +78: NOTE: 21 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 2.586 0.647 399.7 +78: Time: 0.004 0.001 379.2 78: (ns/day) (hour/ns) -78: Performance: 2.805 8.556 -78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -78: Can not increase nstlist because an NVE ensemble is used -78: Using 2 MPI processes -78: Using 2 OpenMP threads per MPI process -78: -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (662 ms) +78: Performance: 1921.269 0.012 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (3 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +78: Can not increase nstlist because an NVE ensemble is used +78: Using 2 MPI processes +78: Using 2 OpenMP threads per MPI process +78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -297519,22 +296776,22 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.0%. -78: The balanceable part of the MD step is 32%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. +78: Average load imbalance: 1.7%. +78: The balanceable part of the MD step is 5%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.890 0.222 399.9 +78: Time: 0.034 0.008 398.0 78: (ns/day) (hour/ns) -78: Performance: 8.156 2.943 +78: Performance: 213.519 0.112 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9638 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (11023 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -297545,15 +296802,11 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 21 % of the run time was spent in domain decomposition, -78: 7 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.104 0.276 399.5 +78: Time: 0.046 0.012 394.6 78: (ns/day) (hour/ns) -78: Performance: 6.565 3.656 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (6931 ms) +78: Performance: 154.295 0.156 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5082 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 @@ -297574,10 +296827,10 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.806 0.202 399.9 +78: Time: 0.036 0.009 397.9 78: (ns/day) (hour/ns) -78: Performance: 9.000 2.667 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (227 ms) +78: Performance: 199.245 0.120 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (21 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -297596,16 +296849,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.534 0.134 399.6 +78: Time: 0.046 0.012 395.4 78: (ns/day) (hour/ns) -78: Performance: 13.579 1.767 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (160 ms) +78: Performance: 155.257 0.155 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (23 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (19174 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14774 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (19435 ms total) +78: [==========] 16 tests from 2 test suites ran. (14844 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -297614,7 +296867,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 20.09 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 15.05 sec test 79 Start 79: MdrunMultiSimTests @@ -297626,43 +296879,30 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to -327493217 79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: There were 2 NOTEs +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting the LD random seed to -1343231493 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Setting gen_seed to -285802649 79: +79: Velocities were taken from a Maxwell distribution at 288 K 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: @@ -297674,35 +296914,14 @@ 79: 79: There were 2 NOTEs 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Setting the LD random seed to 1043808254 -79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to 1797242191 -79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -297710,17 +296929,11 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -270570004 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2013265919 +79: Setting gen_seed to -276856842 79: 79: Velocities were taken from a Maxwell distribution at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297730,18 +296943,50 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -51790145 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to -277094449 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -17245409 +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Setting gen_seed to -1208505924 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: Setting the LD random seed to -135868421 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297752,7 +296997,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -278913 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297760,9 +297004,10 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -84254742 +79: Setting gen_seed to -17040405 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 268 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297773,63 +297018,65 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -297837,6 +297084,12 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: @@ -297845,7 +297098,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (34 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (10 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -297853,41 +297106,25 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to -1241711705 79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: There were 2 NOTEs -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Setting the LD random seed to -65641 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -609632388 +79: Setting gen_seed to -1892680513 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: @@ -297900,7 +297137,14 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -155205645 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -550015053 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297908,9 +297152,10 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 1596423423 +79: Setting gen_seed to -1174427493 79: 79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297920,37 +297165,38 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: 79: This run will generate roughly 0 Mb of data +79: +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: -79: Writing final coordinates. -79: -79: NOTE: 32 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -297958,12 +297204,27 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: +79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: NOTE: 33 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: +79: NOTE: 33 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (8 ms) +79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using @@ -297974,135 +297235,105 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (64 ms) -79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 -79: Setting the LD random seed to 1073741815 +79: Setting the LD random seed to -788595721 +79: Setting the LD random seed to -1107660933 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1216383057 +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: Setting gen_seed to -1275398473 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Setting gen_seed to -138937125 79: +79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. +79: There were 3 NOTEs 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Writing final coordinates. 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: There were 2 NOTEs 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: This run will generate roughly 0 Mb of data 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. +79: This run will generate roughly 0 Mb of data 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Writing final coordinates. 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to -420785281 +79: Setting the LD random seed to -413745301 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: There were 3 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Generated 3 of the 3 non-bonded parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: Setting gen_seed to -604524673 79: -79: NOTE: 17 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Setting gen_seed to 1942928751 +79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: @@ -298112,38 +297343,16 @@ 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: -79: Writing final coordinates. -79: Setting the LD random seed to 2141162430 -79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2147220463 +79: There were 2 NOTEs 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298153,7 +297362,6 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -298161,50 +297369,95 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (8 ms) -79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 -79: Setting the LD random seed to -1212950537 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: This run will generate roughly 0 Mb of data +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Setting gen_seed to -19268609 +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Using 1 MPI process +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Using 1 MPI process +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Using 1 MPI process +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 1609498615 +79: Using 1 OpenMP thread 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Using 1 OpenMP thread 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Using 1 OpenMP thread 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -813706247 +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 1 steps, 0.0 ps. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: -79: This run will generate roughly 0 Mb of data +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps. +79: +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: +79: NOTE: 17 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: +79: Writing final coordinates. +79: +79: Writing final coordinates. +79: +79: Writing final coordinates. +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (6 ms) +79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have @@ -298216,23 +297469,8 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: +79: Setting the LD random seed to -285476867 79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 3 NOTEs -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Setting the LD random seed to -276926666 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298240,7 +297478,7 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2147056623 +79: Setting gen_seed to -406482986 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: @@ -298253,27 +297491,34 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -538225801 -79: -79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 2 NOTEs +79: There were 3 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to -67374099 +79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1084489729 +79: Setting gen_seed to -1084663457 79: 79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298284,8 +297529,16 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -298307,16 +297560,6 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. -79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: -79: Writing final coordinates. -79: -79: NOTE: 32 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298327,40 +297570,55 @@ 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 1 steps, 0.0 ps. +79: +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: -79: NOTE: 23 % of the run time was spent in domain decomposition, -79: 13 % of the run time was spent in pair search, +79: NOTE: 27 % of the run time was spent in domain decomposition, +79: 12 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 7 % of the run time was spent communicating energies, +79: NOTE: 5 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (161 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (269 ms total) 79: -79: [----------] 2 tests from InNvt/MultiSimTerminationTest -79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 -79: Setting the LD random seed to -8519970 +79: Writing final coordinates. 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE: 36 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (6 ms) +79: [----------] 4 tests from InNvt/MultiSimTest (34 ms total) 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: [----------] 2 tests from InNvt/MultiSimTerminationTest +79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Setting gen_seed to -621020742 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 1055522027 +79: Setting the LD random seed to -302745602 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298368,20 +297626,12 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1904216323 +79: Setting gen_seed to 1466956795 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -537411658 +79: Setting the LD random seed to -2425095 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298389,9 +297639,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1082179586 +79: Setting gen_seed to -1185481090 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298400,21 +297650,38 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Setting the LD random seed to -84412482 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 2011495247 +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: Setting the LD random seed to -1713481 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Setting gen_seed to -336142593 +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298424,63 +297691,47 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: This run will generate roughly 0 Mb of data 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Setting gen_seed to -1082590602 79: +79: Velocities were taken from a Maxwell distribution at 268 K 79: +79: Setting gen_seed to -684328967 79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: This run will generate roughly 0 Mb of data 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: This run will generate roughly 0 Mb of data 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: There were 2 NOTEs 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298489,35 +297740,37 @@ 79: 79: 79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298528,22 +297781,16 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298552,31 +297799,16 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: NOTE: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 79: -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298588,9 +297820,21 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: 19 steps, 0.0 ps (continuing from step 17, 0.0 ps). +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: NOTE: 18 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Writing final coordinates. 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -298604,11 +297848,23 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: 17 steps, 0.0 ps (continuing from step 15, 0.0 ps). 79: -79: Writing final coordinates. +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: NOTE: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298620,18 +297876,23 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). 79: -79: Writing final coordinates. +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Step 10: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: NOTE: 17 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298643,38 +297904,72 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: 13 steps, 0.0 ps (continuing from step 11, 0.0 ps). +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: +79: Writing final coordinates. 79: 79: Writing final coordinates. 79: +79: Writing final coordinates. +79: +79: Writing final coordinates. +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (7 ms) +79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 +79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (177 ms) -79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 -79: Setting the LD random seed to -944246043 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: Setting the LD random seed to 938998609 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Setting the LD random seed to 938440527 +79: +79: Setting gen_seed to -910168265 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: Setting the LD random seed to 1325394901 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: -79: Setting gen_seed to -537413666 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Setting gen_seed to -689505537 +79: Setting gen_seed to 2079787710 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: @@ -298697,33 +297992,29 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process +79: +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298731,45 +298022,59 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. 79: 79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: +79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 5.6%. -79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Average load imbalance: 2.6%. +79: The balanceable part of the MD step is 6%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.2%. +79: +79: +79: +79: Dynamic load balancing report: +79: DLB was off during the run due to low measured imbalance. +79: Average load imbalance: 6.2%. +79: The balanceable part of the MD step is 6%, load imbalance is computed from this. 79: Part of the total run time spent waiting due to load imbalance: 0.4%. 79: 79: -79: NOTE: 27 % of the run time was spent in domain decomposition, +79: NOTE: 25 % of the run time was spent in domain decomposition, +79: 8 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: +79: NOTE: 24 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: +79: NOTE: 26 % of the run time was spent in domain decomposition, 79: 8 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: NOTE: 23 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes @@ -298780,36 +298085,6 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. -79: -79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: -79: -79: Dynamic load balancing report: -79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 6.3%. -79: The balanceable part of the MD step is 6%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.4%. -79: -79: -79: NOTE: 27 % of the run time was spent in domain decomposition, -79: 8 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: -79: NOTE: 23 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298817,23 +298092,31 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +79: starting mdrun 'spc2' +79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). 79: -79: Writing final coordinates. +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! 79: -79: NOTE: 37 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! 79: 79: Writing final coordinates. 79: -79: NOTE: 33 % of the run time was spent communicating energies, +79: Writing final coordinates. +79: +79: NOTE: 15 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (95 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (280 ms total) +79: +79: NOTE: 36 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (9 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (17 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (587 ms total) +79: [==========] 6 tests from 2 test suites ran. (70 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.97 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.27 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -298845,30 +298128,23 @@ 80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 862683116 -80: Setting the LD random seed to -136317314 +80: Setting the LD random seed to -525826 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1143150081 +80: Setting gen_seed to 1272583642 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Velocities were taken from a Maxwell distribution at 268 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -298879,25 +298155,34 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: -80: This run will generate roughly 0 Mb of data -80: 80: There were 2 NOTEs 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to -1476532257 +80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1605287550 +80: Setting gen_seed to -8915169 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 288 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298908,91 +298193,122 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread -80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Writing final coordinates. +80: Setting the LD random seed to -27263058 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Setting the LD random seed to -1679033129 +80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Setting gen_seed to -547029633 +80: +80: Velocities were taken from a Maxwell distribution at 278 K +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Setting gen_seed to -10228586 80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Writing final coordinates. +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs +80: +80: This run will generate roughly 0 Mb of data 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: This is simulation 0 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: 80: Using 1 OpenMP thread 80: 80: @@ -299000,19 +298316,18 @@ 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 0 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299020,30 +298335,34 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Setting the LD random seed to -150785 -80: -80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -557581 +80: Writing final coordinates. 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: Writing final coordinates. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Writing final coordinates. +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (14 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. 80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -107253795 +80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to -646189063 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299051,11 +298370,18 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -612795545 +80: Setting gen_seed to -75497480 80: 80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299064,9 +298390,24 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (16 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 -80: Setting the LD random seed to -1615241297 +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. +80: +80: Setting the LD random seed to -3158171 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299074,9 +298415,10 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -547507205 +80: Setting gen_seed to -4206980 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Velocities were taken from a Maxwell distribution at 288 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299087,23 +298429,8 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -67181577 -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. 80: -80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. -80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299124,80 +298451,40 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Setting the LD random seed to 1971305402 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: +80: Setting the LD random seed to -472916869 80: +80: Setting gen_seed to -218447873 80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Generating 1-4 interactions: fudge = 0.5 +80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Setting the LD random seed to -637542417 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Generated 3 of the 3 non-bonded parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 517144575 -80: -80: Velocities were taken from a Maxwell distribution at 288 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -299205,19 +298492,25 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1143116056 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -679598601 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: Setting gen_seed to -305297537 +80: +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299225,90 +298518,68 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -687143361 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: There were 2 NOTEs 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: There was 1 WARNING 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: This run will generate roughly 0 Mb of data +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This run will generate roughly 0 Mb of data -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Using 1 MPI process +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread -80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299316,32 +298587,28 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (14 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 -80: Setting the LD random seed to 2146369279 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -168820786 -80: -80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Writing final coordinates. 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Writing final coordinates. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Writing final coordinates. +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (9 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1359480081 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have @@ -299349,21 +298616,13 @@ 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs +80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to -562429953 +80: Setting the LD random seed to -684196036 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299371,12 +298630,28 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -42475594 +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -1367441409 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Setting gen_seed to -73402913 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -299384,7 +298659,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: @@ -299394,74 +298668,103 @@ 80: 80: 80: There were 2 NOTEs +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: This is simulation 1 out of 2 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 2 MPI processes 80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: +80: Using 1 OpenMP thread per MPI process +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: +80: Writing final coordinates. +80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 13%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. +80: Average load imbalance: 4.6%. +80: The balanceable part of the MD step is 8%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: +80: +80: +80: Dynamic load balancing report: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 18.7%. +80: The balanceable part of the MD step is 6%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: NOTE: 14 % of the run time was spent in domain decomposition, -80: 5 % of the run time was spent in pair search, +80: 4 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 2 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 2 MPI processes -80: Using 1 OpenMP thread per MPI process +80: NOTE: 15 % of the run time was spent in domain decomposition, +80: 6 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: +80: NOTE: 30 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (9 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Writing final coordinates. 80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. 80: -80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.5%. -80: The balanceable part of the MD step is 13%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to 2130180027 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: NOTE: 15 % of the run time was spent in domain decomposition, -80: 5 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE: 29 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (65 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have @@ -299474,19 +298777,22 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -71319637 +80: Setting the LD random seed to -268435467 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Setting gen_seed to -138545665 +80: +80: Velocities were taken from a Maxwell distribution at 298 K 80: Generating 1-4 interactions: fudge = 0.5 80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1056767621 +80: Setting gen_seed to 2113922365 80: 80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299496,63 +298802,28 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: 80: This run will generate roughly 0 Mb of data 80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 1 out of 2 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 2 MPI processes -80: Using 1 OpenMP thread per MPI process -80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: -80: Writing final coordinates. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.7%. -80: The balanceable part of the MD step is 9%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE: 14 % of the run time was spent in domain decomposition, -80: 5 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) +80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE: 31 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. +80: There were 2 NOTEs 80: -80: Generating 1-4 interactions: fudge = 0.5 +80: There was 1 WARNING 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: @@ -299564,75 +298835,122 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: This is simulation 1 out of 2 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 2 MPI processes 80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: +80: Using 1 OpenMP thread per MPI process +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: +80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. +80: Average load imbalance: 18.4%. 80: The balanceable part of the MD step is 9%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: +80: 80: +80: Dynamic load balancing report: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 8%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. +80: +80: +80: NOTE: 13 % of the run time was spent in domain decomposition, +80: 3 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: NOTE: 14 % of the run time was spent in domain decomposition, -80: 5 % of the run time was spent in pair search, +80: 4 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 31 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: Setting the LD random seed to 2053619183 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE: 31 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (8 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (42 ms total) 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest +80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Setting gen_seed to -89465101 +80: Setting the LD random seed to 2074918909 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to -336084995 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 80: -80: This run will generate roughly 0 Mb of data -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (10 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (134 ms total) +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest -80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: Setting gen_seed to -580192900 +80: +80: Velocities were taken from a Maxwell distribution at 268 K +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 2013131455 +80: Setting the LD random seed to -3670275 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. @@ -299647,33 +298965,17 @@ 80: 80: 80: There were 2 NOTEs -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: Setting the LD random seed to 1820323579 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 1434445439 -80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299684,7 +298986,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -459110 +80: Setting the LD random seed to -348127764 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299692,9 +298994,9 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1026035905 +80: Setting gen_seed to -1085309218 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299705,15 +299007,16 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1073750121 +80: Setting gen_seed to 477982206 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: Velocities were taken from a Maxwell distribution at 278 K +80: +80: Setting gen_seed to 310280169 +80: +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299724,19 +299027,17 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to 1047527406 80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Setting gen_seed to -560048389 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: There were 2 NOTEs 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299745,95 +299046,65 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: +80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: +80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 100 steps, 0.1 ps. +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Step 7: Run time exceeded 0.000 hours, will terminate the run within 400 steps -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +80: Using 1 MPI process +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 100 steps, 0.1 ps. -80: -80: Step 7: Run time exceeded 0.000 hours, will terminate the run within 400 steps -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread -80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 100 steps, 0.1 ps. -80: -80: Step 7: Run time exceeded 0.000 hours, will terminate the run within 400 steps -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299841,57 +299112,65 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. +80: starting mdrun 'spc2' +80: 100 steps, 0.1 ps. +80: starting mdrun 'spc2' +80: 100 steps, 0.1 ps. +80: starting mdrun 'spc2' +80: 100 steps, 0.1 ps. 80: -80: Step 7: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Writing final coordinates. 80: +80: NOTE: 12 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: Writing final coordinates. +80: +80: NOTE: 14 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Writing final coordinates. 80: +80: NOTE: 11 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: 80: Writing final coordinates. +80: +80: NOTE: 13 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Writing final coordinates. +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 80: 80: 80: This is simulation 0 out of 4 running as a composite GROMACS @@ -299900,44 +299179,60 @@ 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: -80: Writing final coordinates. -80: -80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread +80: +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (121 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (124 ms total) +80: +80: Writing final coordinates. +80: +80: Writing final coordinates. +80: +80: Writing final coordinates. +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (13 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (14 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (339 ms total) +80: [==========] 5 tests from 2 test suites ran. (76 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.69 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.25 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -299949,34 +299244,34 @@ 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 @@ -299985,15 +299280,25 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 268 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300004,27 +299309,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: There were 2 NOTEs -81: -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 288 K 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: There were 2 NOTEs 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -300033,10 +299331,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -300044,25 +299350,22 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 2 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300072,48 +299375,40 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: There were 2 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 OpenMP thread 81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -300121,28 +299416,16 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300150,6 +299433,18 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -300161,7 +299456,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (372 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (213 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300178,13 +299473,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300192,13 +299487,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300222,8 +299517,8 @@ 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 @@ -300232,18 +299527,20 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Velocities were taken from a Maxwell distribution at 288 K 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: There were 2 NOTEs +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There was 1 WARNING +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300255,20 +299552,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300277,9 +299561,17 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300289,8 +299581,6 @@ 81: 81: There was 1 WARNING 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -300298,6 +299588,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300309,24 +299600,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: There were 2 NOTEs 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: This run will generate roughly 0 Mb of data +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300335,9 +299622,26 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 3 out of 4 running as a composite GROMACS @@ -300346,17 +299650,13 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: @@ -300364,40 +299664,23 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 2 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread 81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300405,6 +299688,18 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -300415,7 +299710,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (316 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (172 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300429,71 +299724,52 @@ 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs +81: Velocities were taken from a Maxwell distribution at 288 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -300505,10 +299781,15 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300518,19 +299799,21 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300540,17 +299823,18 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300561,6 +299845,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300569,28 +299854,41 @@ 81: 81: 81: There were 3 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. +81: Using 1 MPI process +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: Writing final coordinates. -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: @@ -300598,40 +299896,25 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread 81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300639,6 +299922,18 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -300649,7 +299944,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (312 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (173 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300671,18 +299966,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300690,18 +299985,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300709,18 +300004,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300740,46 +300035,36 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 288 K 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 268 K 81: -81: There were 3 NOTEs +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There was 1 WARNING +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: There were 3 NOTEs 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300801,20 +300086,29 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There were 3 NOTEs +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There was 1 WARNING +81: This run will generate roughly 0 Mb of data +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300823,6 +300117,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300834,78 +300129,66 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 3 NOTEs 81: -81: This run will generate roughly 0 Mb of data +81: There was 1 WARNING +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Using 1 MPI process 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300913,6 +300196,18 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -300923,16 +300218,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (320 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (173 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300947,15 +300242,13 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300963,17 +300256,8 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300982,34 +300266,38 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -301021,44 +300309,54 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: -81: NOTE: 79 % of the run time was spent in domain decomposition, -81: 1 % of the run time was spent in pair search, +81: NOTE: 13 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: Writing final coordinates. +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.5%. +81: Average load imbalance: 2.1%. 81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: -81: NOTE: 29 % of the run time was spent in domain decomposition, -81: 1 % of the run time was spent in pair search, +81: NOTE: 14 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (318 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (162 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301098,6 +300396,12 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301119,13 +300423,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301135,21 +300443,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301162,10 +300460,10 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301181,80 +300479,82 @@ 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.0%. -81: The balanceable part of the MD step is 3%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: -81: NOTE: 66 % of the run time was spent in domain decomposition, -81: 0 % of the run time was spent in pair search, +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options -81: -81: Writing final coordinates. -81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 5%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: Average load imbalance: 2.4%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: 81: +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 8 % of the run time was spent communicating energies, +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: +81: NOTE: 5 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (332 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (159 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301262,17 +300562,8 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301282,6 +300573,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301290,40 +300582,20 @@ 81: 81: 81: There were 3 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.3%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: NOTE: 14 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 2 running as a composite GROMACS @@ -301332,6 +300604,17 @@ 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301339,15 +300622,27 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.3%. +81: Average load imbalance: 2.6%. 81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: Part of the total run time spent waiting due to load imbalance: 1.2%. +81: +81: +81: +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: 81: NOTE: 13 % of the run time was spent in domain decomposition, @@ -301356,11 +300651,18 @@ 81: 81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options +81: +81: NOTE: 14 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (313 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (161 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301401,24 +300703,24 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301426,26 +300728,30 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -301454,13 +300760,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -301472,34 +300783,6 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: -81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. -81: -81: -81: NOTE: 13 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301507,19 +300790,38 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: +81: +81: +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 0.4%. +81: The balanceable part of the MD step is 46%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: 81: +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: 81: NOTE: 13 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, +81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: NOTE: 6 % of the run time was spent communicating energies, @@ -301528,31 +300830,31 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (302 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (2650 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (161 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (1380 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301560,59 +300862,46 @@ 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 288 K 81: -81: There were 2 NOTEs +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Generated 330891 of the 330891 1-4 parameter combinations -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 278 K 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: 81: Velocities were taken from a Maxwell distribution at 298 K -81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301620,14 +300909,16 @@ 81: 81: There were 2 NOTEs 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301638,15 +300929,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301656,35 +300947,45 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 MPI process +81: Using 1 OpenMP thread Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: @@ -301692,42 +300993,31 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: +81: +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301735,6 +301025,18 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -301745,16 +301047,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (328 ms) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (171 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301769,15 +301071,13 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301785,17 +301085,8 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301804,55 +301095,42 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.2%. -81: The balanceable part of the MD step is 36%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: NOTE: 12 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE: 8 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: 81: Using 1 OpenMP thread per MPI process 81: 81: @@ -301860,36 +301138,57 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 12.5%. +81: The balanceable part of the MD step is 30%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 3.7%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: +81: +81: +81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 36%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 2.6%. +81: The balanceable part of the MD step is 28%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: -81: NOTE: 12 % of the run time was spent in domain decomposition, -81: 3 % of the run time was spent in pair search, +81: NOTE: 5 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: +81: NOTE: 13 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 8 % of the run time was spent communicating energies, +81: NOTE: 9 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (294 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (648 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (162 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (334 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (3339 ms total) +81: [==========] 10 tests from 2 test suites ran. (1737 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 4.22 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 1.95 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -301899,7 +301198,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -268449282 +82: Setting the LD random seed to -201424897 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301908,6 +301207,13 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' +82: Number of degrees of freedom in T-Coupling group rest is 12.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 1046.791 K for +82: determining the Verlet buffer size +82: 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: @@ -301921,10 +301227,24 @@ 82: Calculating fourier grid dimensions for X Y Z 82: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: The optimal PME mesh load for parallel simulations is below 0.5 +82: and for highly parallel simulations between 0.25 and 0.33, +82: for higher performance, increase the cut-off and the PME grid spacing. +82: +82: +82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data -82: Setting the LD random seed to -138544271 +82: +82: There were 2 NOTEs +82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: For a correct single-point energy evaluation with nsteps = 0, use +82: continuation = yes to avoid constraining the input coordinates. +82: +82: Setting the LD random seed to 1002438079 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301935,6 +301255,13 @@ 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 82: 82: Searching the wall atom type(s) +82: Number of degrees of freedom in T-Coupling group rest is 13.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 966.268 K for +82: determining the Verlet buffer size +82: 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: @@ -301951,35 +301278,6 @@ 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data -82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -82: Number of degrees of freedom in T-Coupling group rest is 12.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 1046.791 K for -82: determining the Verlet buffer size -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: The optimal PME mesh load for parallel simulations is below 0.5 -82: and for highly parallel simulations between 0.25 and 0.33, -82: for higher performance, increase the cut-off and the PME grid spacing. -82: -82: -82: -82: There were 2 NOTEs -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: For a correct single-point energy evaluation with nsteps = 0, use -82: continuation = yes to avoid constraining the input coordinates. -82: -82: Number of degrees of freedom in T-Coupling group rest is 13.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 966.268 K for -82: determining the Verlet buffer size -82: 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 @@ -301989,6 +301287,7 @@ 82: 82: 82: There were 3 NOTEs +82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process @@ -302005,17 +301304,17 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.444 0.222 200.0 +82: Time: 0.032 0.016 199.5 82: (ns/day) (hour/ns) -82: Performance: 8.174 2.936 +82: Performance: 113.361 0.212 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9701 ms) +82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto +82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: -82: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (11197 ms) -82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -302027,16 +301326,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.460 0.230 200.0 +82: Time: 0.028 0.014 199.5 82: (ns/day) (hour/ns) -82: Performance: 7.884 3.044 +82: Performance: 130.184 0.184 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -82: Can not increase nstlist because an NVE ensemble is used -82: Using 1 MPI process -82: Using 2 OpenMP threads -82: -82: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (247 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302062,6 +301356,11 @@ 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu +82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +82: Can not increase nstlist because an NVE ensemble is used +82: Using 1 MPI process +82: Using 2 OpenMP threads +82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -302070,21 +301369,12 @@ 82: starting mdrun 'spc-and-methanol' 82: 0 steps, 0.0 ps. 82: -82: NOTE: 24 % of the run time was spent in domain decomposition, -82: 8 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.049 0.025 199.5 +82: Time: 0.006 0.003 195.8 82: (ns/day) (hour/ns) -82: Performance: 3.502 6.853 +82: Performance: 30.129 0.797 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -82: Can not increase nstlist because an NVE ensemble is used -82: Using 1 MPI process -82: Using 2 OpenMP threads -82: -82: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (38443 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30225 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302165,6 +301455,11 @@ 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu +82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +82: Can not increase nstlist because an NVE ensemble is used +82: Using 1 MPI process +82: Using 2 OpenMP threads +82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -302176,11 +301471,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.581 0.291 200.0 +82: Time: 0.029 0.014 199.5 82: (ns/day) (hour/ns) -82: Performance: 6.243 3.844 +82: Performance: 126.519 0.190 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (320 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (19 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302197,10 +301492,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (50210 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (39968 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (50220 ms total) +82: [==========] 19 tests from 1 test suite ran. (39992 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302218,7 +301513,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 50.46 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 40.18 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -302228,7 +301523,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -1779500293 +83: Setting the LD random seed to -109339021 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302237,6 +301532,13 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' +83: Number of degrees of freedom in T-Coupling group rest is 12.00 +83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +83: +83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: NVE simulation: will use the initial temperature of 1046.791 K for +83: determining the Verlet buffer size +83: 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: @@ -302253,13 +301555,6 @@ 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group rest is 12.00 -83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -83: -83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: NVE simulation: will use the initial temperature of 1046.791 K for -83: determining the Verlet buffer size -83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 @@ -302274,23 +301569,7 @@ 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Number of degrees of freedom in T-Coupling group rest is 13.00 -83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -83: -83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: NVE simulation: will use the initial temperature of 966.268 K for -83: determining the Verlet buffer size -83: -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: The optimal PME mesh load for parallel simulations is below 0.5 -83: and for highly parallel simulations between 0.25 and 0.33, -83: for higher performance, increase the cut-off and the PME grid spacing. -83: -83: -83: -83: There were 3 NOTEs -83: Setting the LD random seed to -146805861 +83: Setting the LD random seed to -939786881 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302301,6 +301580,13 @@ 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' 83: 83: Searching the wall atom type(s) +83: Number of degrees of freedom in T-Coupling group rest is 13.00 +83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +83: +83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: NVE simulation: will use the initial temperature of 966.268 K for +83: determining the Verlet buffer size +83: 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: @@ -302317,6 +301603,15 @@ 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: The optimal PME mesh load for parallel simulations is below 0.5 +83: and for highly parallel simulations between 0.25 and 0.33, +83: for higher performance, increase the cut-off and the PME grid spacing. +83: +83: +83: +83: There were 3 NOTEs 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -302335,25 +301630,27 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 9.0%. -83: The balanceable part of the MD step is 33%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.9%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 5.8%. +83: The balanceable part of the MD step is 7%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: +83: NOTE: 7 % of the run time was spent communicating energies, +83: you might want to increase some nst* mdp options +83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.033 0.258 399.9 +83: Time: 0.044 0.011 398.1 83: (ns/day) (hour/ns) -83: Performance: 7.021 3.418 +83: Performance: 164.407 0.146 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9755 ms) +83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (13478 ms) -83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302366,24 +301663,18 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 9.4%. -83: The balanceable part of the MD step is 34%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 3.2%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 8.1%. +83: The balanceable part of the MD step is 7%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.989 0.247 399.9 +83: Time: 0.041 0.010 398.1 83: (ns/day) (hour/ns) -83: Performance: 7.337 3.271 +83: Performance: 178.269 0.135 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -83: Can not increase nstlist because an NVE ensemble is used -83: Using 2 MPI processes -83: Using 2 OpenMP threads per MPI process -83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (267 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (16 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302391,6 +301682,11 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: Can not increase nstlist because an NVE ensemble is used +83: Using 2 MPI processes +83: Using 2 OpenMP threads per MPI process +83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302399,26 +301695,22 @@ 83: starting mdrun 'spc-and-methanol' 83: 0 steps, 0.0 ps. 83: -83: NOTE: 29 % of the run time was spent in domain decomposition, -83: 17 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.094 0.023 398.7 +83: Time: 0.008 0.002 382.9 83: (ns/day) (hour/ns) -83: Performance: 3.683 6.517 +83: Performance: 43.769 0.548 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -83: Can not increase nstlist because an NVE ensemble is used -83: Using 2 MPI processes -83: Using 2 OpenMP threads per MPI process -83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (32936 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30387 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: Can not increase nstlist because an NVE ensemble is used +83: Using 2 MPI processes +83: Using 2 OpenMP threads per MPI process +83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302430,17 +301722,17 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.582 0.146 399.6 +83: Time: 0.055 0.014 395.9 83: (ns/day) (hour/ns) -83: Performance: 12.455 1.927 +83: Performance: 130.996 0.183 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5056 ms) +83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5847 ms) -83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302452,16 +301744,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.590 0.148 399.6 +83: Time: 0.054 0.014 395.7 83: (ns/day) (hour/ns) -83: Performance: 12.284 1.954 +83: Performance: 132.601 0.181 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -83: Can not increase nstlist because an NVE ensemble is used -83: Using 2 MPI processes -83: Using 2 OpenMP threads per MPI process -83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (169 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (19 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302469,6 +301756,11 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: Can not increase nstlist because an NVE ensemble is used +83: Using 2 MPI processes +83: Using 2 OpenMP threads per MPI process +83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302477,26 +301769,22 @@ 83: starting mdrun 'spc-and-methanol' 83: 0 steps, 0.0 ps. 83: -83: NOTE: 24 % of the run time was spent in domain decomposition, -83: 8 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.050 0.013 389.5 +83: Time: 0.032 0.008 379.4 83: (ns/day) (hour/ns) -83: Performance: 6.708 3.578 +83: Performance: 10.189 2.355 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -83: Can not increase nstlist because an NVE ensemble is used -83: Using 2 MPI processes -83: Using 2 OpenMP threads per MPI process -83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (21725 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (19197 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: Can not increase nstlist because an NVE ensemble is used +83: Using 2 MPI processes +83: Using 2 OpenMP threads per MPI process +83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302509,27 +301797,29 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 9.6%. -83: The balanceable part of the MD step is 34%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 3.2%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 14.9%. +83: The balanceable part of the MD step is 10%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.4%. +83: 83: +83: NOTE: 5 % of the run time was spent communicating energies, +83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.994 0.249 399.9 +83: Time: 0.052 0.013 396.8 83: (ns/day) (hour/ns) -83: Performance: 7.297 3.289 +83: Performance: 139.535 0.172 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (269 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (74695 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (64456 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (74774 ms total) +83: [==========] 19 tests from 1 test suite ran. (64482 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302544,7 +301834,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 75.08 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 64.67 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -302555,21 +301845,6 @@ 84: [----------] Global test environment set-up. 84: [----------] 1 test from BasicPropagators/PeriodicActionsTest 84: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 -84: Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302580,6 +301855,11 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: +84: Generated 1 of the 1 non-bonded parameter combinations +84: +84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302587,6 +301867,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302601,9 +301891,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.1 +84: Time: 0.003 0.003 98.1 84: (ns/day) (hour/ns) -84: Performance: 924.181 0.026 +84: Performance: 481.522 0.050 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302614,6 +301904,11 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: +84: Generated 1 of the 1 non-bonded parameter combinations +84: +84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302621,6 +301916,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302635,12 +301940,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.002 0.002 97.0 84: (ns/day) (hour/ns) -84: Performance: 2336.213 0.010 +84: Performance: 821.194 0.029 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302655,6 +301960,11 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Generated 1 of the 1 non-bonded parameter combinations +84: +84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302662,6 +301972,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 4. @@ -302684,31 +302004,33 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2699.647 0.009 +84: Performance: 1431.032 0.017 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +84: that with the Verlet scheme, nstlist has no effect on the accuracy of +84: your simulation. 84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: This run will generate roughly 0 Mb of data -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302720,23 +302042,6 @@ 84: 84: This run will generate roughly 0 Mb of data 84: -84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -84: that with the Verlet scheme, nstlist has no effect on the accuracy of -84: your simulation. -84: -84: -84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -84: setting nstcomm equal to nstcalcenergy for less overhead -84: -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. @@ -302757,26 +302062,11 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.9 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 313.932 0.076 +84: Performance: 1765.213 0.014 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302790,6 +302080,11 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Generated 1 of the 1 non-bonded parameter combinations +84: +84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302806,20 +302101,6 @@ 84: 84: 84: There were 4 NOTEs -84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -84: Can not increase nstlist because an NVE ensemble is used -84: Using 1 MPI process -84: Using 1 OpenMP thread -84: -84: -84: NOTE: Thread affinity was not set. -84: starting mdrun 'Argon' -84: 16 steps, 0.0 ps. -84: Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302830,13 +302111,22 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +84: Can not increase nstlist because an NVE ensemble is used +84: Using 1 MPI process +84: Using 1 OpenMP thread +84: +84: +84: NOTE: Thread affinity was not set. +84: starting mdrun 'Argon' +84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.001 0.001 94.8 84: (ns/day) (hour/ns) -84: Performance: 305.980 0.078 +84: Performance: 1874.800 0.013 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302850,6 +302140,11 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Generated 1 of the 1 non-bonded parameter combinations +84: +84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302857,21 +302152,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: COM removal frequency is set to (1). -84: Other settings require a global communication frequency of 100. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 100. -84: -84: -84: There were 4 NOTEs -84: Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302881,6 +302161,16 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: COM removal frequency is set to (1). +84: Other settings require a global communication frequency of 100. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 100. +84: +84: +84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -302894,18 +302184,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2547.806 0.009 +84: Performance: 1958.231 0.012 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (53 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (53 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (52 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (52 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (57 ms total) +84: [==========] 1 test from 1 test suite ran. (61 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.61 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.25 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -302931,6 +302221,12 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +85: Number of degrees of freedom in T-Coupling group System is 33.00 +85: +85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +85: NVE simulation: will use the initial temperature of 68.810 K for +85: determining the Verlet buffer size +85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -302939,12 +302235,6 @@ 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: Number of degrees of freedom in T-Coupling group System is 33.00 -85: -85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -85: NVE simulation: will use the initial temperature of 68.810 K for -85: determining the Verlet buffer size -85: 85: 85: This run will generate roughly 0 Mb of data 85: @@ -302966,19 +302256,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 19.0%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 7.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 38 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 195.5 +85: Time: 0.008 0.004 196.2 85: (ns/day) (hour/ns) -85: Performance: 761.837 0.032 +85: Performance: 347.909 0.069 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302989,17 +302285,17 @@ 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -303030,23 +302326,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 27%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 53 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.005 0.002 194.5 85: (ns/day) (hour/ns) -85: Performance: 1642.825 0.015 +85: Performance: 621.999 0.039 +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303061,17 +302357,17 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -303110,23 +302406,27 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: 85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1860.644 0.013 +85: Performance: 1258.034 0.019 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303185,20 +302485,31 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 7.7%. -85: The balanceable part of the MD step is 2%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.7%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 90 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: +85: NOTE: 31 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.0 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 162.270 0.148 +85: Performance: 1213.193 0.020 +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -303212,8 +302523,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Generated 1 of the 1 non-bonded parameter combinations 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303226,16 +302535,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303245,6 +302544,16 @@ 85: 85: 85: There were 4 NOTEs +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303263,18 +302572,20 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1814.875 0.013 +85: Performance: 1388.772 0.017 +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -303293,14 +302604,6 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -85: Number of degrees of freedom in T-Coupling group System is 33.00 -85: -85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -85: NVE simulation: will use the initial temperature of 68.810 K for -85: determining the Verlet buffer size -85: -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -303311,6 +302614,12 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data +85: Number of degrees of freedom in T-Coupling group System is 33.00 +85: +85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +85: NVE simulation: will use the initial temperature of 68.810 K for +85: determining the Verlet buffer size +85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). @@ -303339,29 +302648,29 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. +85: Average load imbalance: 2.2%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1703.940 0.014 +85: Performance: 1340.717 0.018 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (55 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (56 ms total) +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (57 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (64 ms total) +85: [==========] 1 test from 1 test suite ran. (67 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.33 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.26 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -303372,21 +302681,6 @@ 86: [----------] Global test environment set-up. 86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303397,6 +302691,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303404,6 +302703,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303418,9 +302727,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.1 +86: Time: 0.003 0.003 98.1 86: (ns/day) (hour/ns) -86: Performance: 895.305 0.027 +86: Performance: 444.616 0.054 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303431,6 +302740,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303438,6 +302752,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303452,12 +302776,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2369.459 0.010 +86: Performance: 1329.433 0.018 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303467,32 +302791,17 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Generated 1 of the 1 non-bonded parameter combinations +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303526,9 +302835,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2664.617 0.009 +86: Performance: 1673.165 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303547,6 +302856,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303557,12 +302872,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). @@ -303588,7 +302897,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2738.042 0.009 +86: Performance: 1810.874 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303602,12 +302911,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303620,9 +302923,12 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). @@ -303633,6 +302939,9 @@ 86: 86: 86: There were 4 NOTEs +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303646,9 +302955,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2694.923 0.009 +86: Performance: 1920.983 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303662,6 +302971,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303669,6 +302983,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -303691,11 +303015,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2675.030 0.009 +86: Performance: 2010.638 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (53 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303712,34 +303038,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (39 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 -86: Generated 1 of the 1 non-bonded parameter combinations 86: -86: Excluding 1 bonded neighbours molecule type 'Argon' +86: There were 3 NOTEs 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303750,10 +303063,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303767,9 +303076,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1966.984 0.012 +86: Performance: 1569.578 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303786,6 +303095,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303793,15 +303107,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303810,6 +303115,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303824,13 +303133,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 2384.131 0.010 +86: Performance: 1112.021 0.022 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -86: +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303846,10 +303154,17 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303860,12 +303175,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: @@ -303885,7 +303194,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2755.185 0.009 +86: Performance: 2267.425 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303905,17 +303214,17 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303943,9 +303252,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2596.120 0.009 +86: Performance: 2201.785 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -303965,6 +303274,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303975,6 +303289,16 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303988,9 +303312,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.4 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2528.979 0.009 +86: Performance: 2317.755 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304010,32 +303334,17 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304063,12 +303372,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2467.198 0.010 +86: Performance: 2320.374 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (28 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (34 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304080,6 +303389,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304087,7 +303401,17 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: 86: There were 3 NOTEs +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304101,9 +303425,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2112.686 0.011 +86: Performance: 1899.073 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304119,21 +303443,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304141,6 +303450,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304150,8 +303461,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304165,9 +303474,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 2309.068 0.010 +86: Performance: 1496.016 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304180,17 +303489,19 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304201,8 +303512,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304218,7 +303527,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2636.112 0.009 +86: Performance: 2640.632 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304232,17 +303541,17 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304268,9 +303577,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2413.080 0.010 +86: Performance: 2531.057 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304284,17 +303593,19 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: Generated 1 of the 1 non-bonded parameter combinations 86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304305,8 +303616,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304320,9 +303629,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2474.134 0.010 +86: Performance: 2505.325 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304336,17 +303645,17 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304372,11 +303681,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2588.485 0.009 +86: Performance: 2532.098 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (28 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304387,8 +303698,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (28 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304401,6 +303710,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304410,8 +303721,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304427,7 +303736,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2068.702 0.012 +86: Performance: 2035.887 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304438,6 +303747,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304446,6 +303760,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304459,27 +303783,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2393.393 0.010 +86: Performance: 2283.393 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304489,6 +303798,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304497,6 +303811,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304510,9 +303834,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2778.797 0.009 +86: Performance: 2357.671 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304526,32 +303850,19 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304562,8 +303873,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304577,9 +303886,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2402.728 0.010 +86: Performance: 2542.548 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304593,6 +303902,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304601,6 +303915,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304614,9 +303938,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2608.211 0.009 +86: Performance: 2583.058 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304630,32 +303954,19 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304666,8 +303977,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304681,11 +303990,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2684.355 0.009 +86: Performance: 2596.120 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (26 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304696,9 +304007,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (28 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304712,10 +304020,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304730,9 +304039,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2186.934 0.011 +86: Performance: 2133.170 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304775,9 +304084,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2520.701 0.010 +86: Performance: 2571.199 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304790,13 +304099,23 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +86: COM removal frequency is set to (5). +86: equire a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs +86: Other settings r 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304806,16 +304125,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304830,9 +304139,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2698.464 0.009 +86: Performance: 2787.599 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304888,7 +304197,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2680.850 0.009 +86: Performance: 2592.842 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -304902,6 +304211,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304913,6 +304227,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304929,24 +304253,9 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2721.110 0.009 +86: Performance: 2536.267 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304958,6 +304267,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304969,12 +304283,6 @@ 86: 86: 86: There were 3 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304985,6 +304293,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -304998,12 +304307,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2689.041 0.009 +86: Performance: 2036.560 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -305021,11 +304330,26 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305040,24 +304364,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2101.874 0.011 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2040.607 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305074,24 +304383,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305102,15 +304399,27 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2338.874 0.010 +86: Performance: 2469.176 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305163,9 +304472,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2835.064 0.008 +86: Performance: 2694.923 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305185,8 +304494,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -305202,26 +304526,11 @@ 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2600.504 0.009 +86: Performance: 2552.027 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305241,16 +304550,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305275,9 +304584,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2622.645 0.009 +86: Performance: 2571.199 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305297,8 +304606,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -305316,16 +304640,29 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2629.361 0.009 +86: Performance: 2555.203 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 +86: +86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +86: that with the Verlet scheme, nstlist has no effect on the accuracy of +86: your simulation. +86: +86: +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +86: Setting nstcalcenergy (100) equal to nstenergy (1) +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305336,19 +304673,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (33 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 -86: -86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -86: Setting nstcalcenergy (100) equal to nstenergy (1) -86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -305365,9 +304689,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 2018.543 0.012 +86: Performance: 1617.378 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305378,14 +304702,12 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305396,21 +304718,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305425,9 +304734,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2412.135 0.010 +86: Performance: 2294.448 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305440,24 +304749,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305468,13 +304767,23 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 1023.865 0.023 +86: Performance: 2656.573 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305488,14 +304797,14 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305520,9 +304829,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2561.577 0.009 +86: Performance: 2504.306 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305536,8 +304845,23 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305553,26 +304877,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2625.999 0.009 +86: Performance: 2427.342 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305584,20 +304893,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305609,6 +304910,14 @@ 86: 86: This run will generate roughly 0 Mb of data 86: +86: There were 2 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. @@ -305616,11 +304925,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2576.576 0.009 +86: Performance: 2435.980 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305631,13 +304942,12 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (34 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305648,7 +304958,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -305667,7 +304976,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2054.901 0.012 +86: Performance: 1836.243 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305678,19 +304987,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305706,13 +305002,26 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1037.836 0.023 +86: Performance: 2309.934 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305725,14 +305034,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305757,9 +305066,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2729.550 0.009 +86: Performance: 2661.164 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305773,8 +305082,23 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305790,26 +305114,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2615.963 0.009 +86: Performance: 2518.640 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305821,20 +305130,14 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305845,6 +305148,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' @@ -305853,9 +305162,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2509.407 0.010 +86: Performance: 2520.701 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305874,6 +305183,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305884,9 +305194,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -305903,11 +305210,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2531.057 0.009 +86: Performance: 2502.272 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (28 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305923,19 +305232,6 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305944,6 +305240,7 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -305952,12 +305249,24 @@ 86: 86: This run will generate roughly 0 Mb of data 86: +86: There were 3 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. +86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.1 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 913.493 0.026 +86: Performance: 2004.749 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305973,14 +305282,12 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305991,6 +305298,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306005,9 +305314,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2528.979 0.009 +86: Performance: 2382.287 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306025,8 +305334,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -306050,27 +305374,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.9 +86: Time: 0.000 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2841.602 0.008 +86: Performance: 2802.818 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306086,6 +305395,11 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306097,6 +305411,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306111,9 +305435,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2727.133 0.009 +86: Performance: 2517.611 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306132,6 +305456,11 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306139,30 +305468,10 @@ 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, 86: which will reduce performance when using multiple ranks. -86: ing nstcomm to a multiple of 2. +86: Consider setting nstcomm to a multiple of 2. 86: 86: 86: There were 4 NOTEs -86: Consider settGenerated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306189,7 +305498,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2636.112 0.009 +86: Performance: 2575.499 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306229,6 +305538,15 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: +86: Writing final coordinates. +86: +86: Core t (s) Wall t (s) (%) +86: Time: 0.001 0.001 94.8 +86: (ns/day) (hour/ns) +86: Performance: 2566.914 0.009 +86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306244,15 +305562,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: Writing final coordinates. -86: -86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 97.8 -86: (ns/day) (hour/ns) -86: Performance: 937.685 0.026 -86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306274,9 +305585,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (34 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306284,6 +305592,7 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306310,9 +305619,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 93.8 86: (ns/day) (hour/ns) -86: Performance: 2082.689 0.012 +86: Performance: 1986.647 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306334,6 +305643,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs @@ -306353,27 +305677,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2438.873 0.010 +86: Performance: 2175.351 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306394,16 +305703,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306428,9 +305737,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.6 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2793.920 0.009 +86: Performance: 2644.032 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306455,11 +305764,26 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306474,26 +305798,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2447.594 0.010 +86: Performance: 2597.215 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306516,8 +305825,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -306535,26 +305859,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2599.407 0.009 +86: Performance: 2558.386 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306577,11 +305886,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306597,6 +305901,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306611,11 +305920,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2315.142 0.010 +86: Performance: 2567.984 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306631,12 +305942,6 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (35 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306652,6 +305957,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -306665,9 +305974,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2033.870 0.012 +86: Performance: 2028.513 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306683,6 +305992,21 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs @@ -306700,27 +306024,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2405.542 0.010 +86: Performance: 2327.387 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306735,6 +306044,21 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs @@ -306752,9 +306076,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.9 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2801.543 0.009 +86: Performance: 2625.999 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306769,33 +306093,18 @@ 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: -86: reeWithReference_10_input.mdp]: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgGenerated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306822,7 +306131,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2590.662 0.009 +86: Performance: 2573.347 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -306841,6 +306150,21 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs @@ -306858,26 +306182,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2614.853 0.009 +86: Performance: 2545.700 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306894,6 +306203,21 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs @@ -306911,11 +306235,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2656.573 0.009 +86: Performance: 2552.027 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306931,9 +306257,6 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306949,23 +306272,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (32 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: This run will generate roughly 0 Mb of data +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306980,9 +306289,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1956.987 0.012 +86: Performance: 2016.561 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306998,8 +306307,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307017,23 +306341,8 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2391.535 0.010 +86: Performance: 2403.665 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -307050,9 +306359,24 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307067,27 +306391,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.9 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2788.861 0.009 +86: Performance: 2459.319 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: Reading energy frame 0 time Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307103,8 +306412,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307120,9 +306444,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2595.027 0.009 +86: Performance: 2498.213 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307141,12 +306465,10 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: @@ -307159,21 +306481,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307188,9 +306497,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2634.984 0.009 +86: Performance: 2556.263 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307209,9 +306518,24 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307228,14 +306552,27 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2644.032 0.009 +86: Performance: 2536.267 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 +86: +86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +86: that with the Verlet scheme, nstlist has no effect on the accuracy of +86: your simulation. +86: +86: +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: Setting nstcalcenergy (100) equal to nstenergy (1) +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307246,19 +306583,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 -86: -86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: Setting nstcalcenergy (100) equal to nstenergy (1) -86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -307275,9 +306599,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 2082.689 0.012 +86: Performance: 2092.593 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307288,9 +306612,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -307304,21 +306625,9 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: There were 2 NOTEs 86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -307335,9 +306644,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2479.112 0.010 +86: Performance: 2444.680 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307350,8 +306659,21 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. @@ -307361,6 +306683,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307371,28 +306695,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.3 +86: Time: 0.001 0.001 93.2 86: (ns/day) (hour/ns) -86: Performance: 930.885 0.026 +86: Performance: 2632.732 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307411,16 +306720,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -307432,6 +306731,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307446,9 +306755,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2700.830 0.009 +86: Performance: 2358.573 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307462,6 +306771,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -307473,6 +306787,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307489,14 +306813,26 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2697.283 0.009 +86: Performance: 2501.256 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +86: +86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +86: that with the Verlet scheme, nstlist has no effect on the accuracy of +86: your simulation. +86: +86: +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +86: setting nstcomm equal to nstcalcenergy for less overhead +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307508,18 +306844,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -86: setting nstcomm equal to nstcalcenergy for less overhead -86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -307543,11 +306867,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2702.015 0.009 +86: Performance: 2565.845 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307564,33 +306890,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (33 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' +86: There were 2 NOTEs 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307615,9 +306924,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 2035.214 0.012 +86: Performance: 1991.142 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307634,6 +306943,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs @@ -307653,24 +306977,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2372.196 0.010 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2322.124 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307689,16 +306998,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307723,9 +307032,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2719.909 0.009 +86: Performance: 2601.602 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307745,8 +307054,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -307764,26 +307088,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 93.7 86: (ns/day) (hour/ns) -86: Performance: 2538.358 0.009 +86: Performance: 2311.667 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307801,12 +307110,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307817,10 +307130,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307835,9 +307144,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 2573.347 0.009 +86: Performance: 1616.954 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307862,7 +307171,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307873,6 +307181,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -307891,12 +307200,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2308.203 0.010 +86: Performance: 2486.115 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (35 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -307908,12 +307217,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307924,8 +307235,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307940,9 +307249,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 2037.233 0.012 +86: Performance: 2016.561 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307960,6 +307269,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307969,8 +307280,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307985,9 +307294,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2372.196 0.010 +86: Performance: 2309.934 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308000,23 +307309,8 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308032,28 +307326,16 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2592.842 0.009 +86: Performance: 2672.709 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -86: setting nstcomm equal to nstcalcenergy for less overhead -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308064,6 +307346,18 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +86: that with the Verlet scheme, nstlist has no effect on the accuracy of +86: your simulation. +86: +86: +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +86: setting nstcomm equal to nstcalcenergy for less overhead +86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -308080,9 +307374,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2483.109 0.010 +86: Performance: 2528.979 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308096,12 +307390,24 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308112,25 +307418,28 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Generated 1 of the 1 non-bonded parameter combinations 86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Using 1 MPI process -86: Using 1 OpenMP thread +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2293.594 0.010 +86: Performance: 2070.092 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308149,7 +307458,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308160,6 +307468,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -308178,10 +307487,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2448.567 0.010 +86: Performance: 2390.607 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (37 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -308198,7 +307507,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308209,6 +307517,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -308225,9 +307534,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1978.354 0.012 +86: Performance: 2024.513 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308245,6 +307554,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308254,8 +307565,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308270,9 +307579,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1248.347 0.019 +86: Performance: 2312.535 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308292,6 +307601,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308301,8 +307612,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308319,7 +307628,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2636.112 0.009 +86: Performance: 2641.764 0.009 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308365,9 +307674,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2512.477 0.010 +86: Performance: 2476.123 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308386,7 +307695,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308397,6 +307705,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -308413,9 +307722,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2475.128 0.010 +86: Performance: 2439.839 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308432,9 +307741,11 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308445,8 +307756,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308463,10 +307772,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2441.773 0.010 +86: Performance: 2298.729 0.010 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (38 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308490,6 +307799,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308499,8 +307810,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308514,9 +307823,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.9 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1633.676 0.015 +86: Performance: 1676.808 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308563,9 +307872,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1819.431 0.013 +86: Performance: 1888.594 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308578,6 +307887,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308594,20 +307908,6 @@ 86: 86: 86: There were 4 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308618,13 +307918,22 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.6 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 830.045 0.029 +86: Performance: 2112.686 0.011 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308643,6 +307952,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308653,12 +307968,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). @@ -308682,9 +307991,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1949.555 0.012 +86: Performance: 1967.612 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308698,6 +308007,13 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308705,6 +308021,14 @@ 86: determining the Verlet buffer size 86: 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -308723,28 +308047,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.5 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 780.217 0.031 +86: Performance: 1942.792 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308761,20 +308070,6 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (35 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308791,6 +308086,18 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308804,11 +308111,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1994.365 0.012 +86: Performance: 1891.493 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (27 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308835,15 +308144,6 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -308859,13 +308159,22 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.7 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 732.358 0.033 +86: Performance: 1511.061 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308887,16 +308196,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308907,6 +308206,16 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308920,9 +308229,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1676.808 0.014 +86: Performance: 1765.719 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308941,6 +308250,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308951,20 +308265,6 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308975,13 +308275,22 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.6 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 795.634 0.030 +86: Performance: 1928.802 0.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309001,6 +308310,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309011,6 +308325,16 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309026,24 +308350,9 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1781.033 0.013 +86: Performance: 1801.343 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309061,6 +308370,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309084,54 +308408,28 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1692.471 0.014 +86: Performance: 1795.045 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -86: setting nstcomm equal to nstcalcenergy for less overhead -86: -86: -86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: The Berendsen barostat does not generate any strictly correct ensemble, -86: and should not be used for new production simulations (in our opinion). -86: We recommend using the C-rescale barostat instead. -86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs -86: -86: RNING -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: There was 1 WAGenerated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: your simulation. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: The Berendsen barostat does not generate any strictly correct ensemble, +86: and should not be used for new production simulations (in our opinion). +86: We recommend using the C-rescale barostat instead. 86: -86: This run will generate roughly 0 Mb of data 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309147,6 +308445,17 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -309159,11 +308468,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1796.091 0.013 +86: Performance: 1493.839 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (28 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309174,6 +308485,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309182,6 +308498,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309193,28 +308519,11 @@ 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (36 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1498.199 0.016 +86: Performance: 1513.659 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309225,14 +308534,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309248,6 +308549,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309261,9 +308570,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1656.964 0.014 +86: Performance: 1756.656 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309276,6 +308585,21 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309299,22 +308623,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1943.405 0.012 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 1899.659 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309328,14 +308637,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309349,8 +308650,16 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309364,9 +308673,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1821.045 0.013 +86: Performance: 1808.747 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309380,6 +308689,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309388,6 +308702,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309401,26 +308725,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1799.764 0.013 +86: Performance: 1712.703 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309432,15 +308741,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309456,6 +308756,15 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -309470,10 +308779,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1791.391 0.013 +86: Performance: 1678.636 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (34 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (28 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309485,8 +308794,23 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309502,24 +308826,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1574.794 0.015 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 1604.739 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309530,15 +308839,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309549,6 +308857,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -309562,9 +308871,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1817.284 0.013 +86: Performance: 1716.999 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309577,6 +308886,21 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309602,27 +308926,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 93.9 86: (ns/day) (hour/ns) -86: Performance: 1995.011 0.012 +86: Performance: 1860.644 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309654,13 +308963,31 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: +86: NOTE: 14 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1892.656 0.013 +86: Performance: 1582.480 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309675,21 +309002,16 @@ 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309705,16 +309027,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309729,9 +309041,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1855.601 0.013 +86: Performance: 1875.371 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309766,6 +309078,15 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: +86: Writing final coordinates. +86: +86: Core t (s) Wall t (s) (%) +86: Time: 0.001 0.001 96.5 +86: (ns/day) (hour/ns) +86: Performance: 1916.800 0.013 +86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309781,15 +309102,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: Writing final coordinates. -86: -86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.5 -86: (ns/day) (hour/ns) -86: Performance: 683.371 0.035 -86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (30 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309806,6 +309120,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs @@ -309825,26 +309154,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1514.031 0.016 -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (35 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 1451.943 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309861,26 +309173,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309892,12 +309190,26 @@ 86: 86: This run will generate roughly 0 Mb of data 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. +86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.1 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 741.615 0.032 +86: Performance: 1657.856 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309916,6 +309228,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs @@ -309935,27 +309262,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1922.182 0.012 +86: Performance: 1851.140 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309972,11 +309284,26 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309991,9 +309318,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1720.356 0.014 +86: Performance: 1772.833 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310013,11 +309340,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310033,21 +309355,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: There were 2 NOTEs 86: -86: This run will generate roughly 0 Mb of data +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310062,9 +309374,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1833.510 0.013 +86: Performance: 1788.271 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310089,14 +309401,6 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310112,18 +309416,26 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1796.091 0.013 +86: Performance: 1666.827 0.014 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (36 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (29 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -310135,26 +309447,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: -86: Writing final coordinates. -86: -86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 -86: (ns/day) (hour/ns) -86: Performance: 1465.412 0.016 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310168,20 +309460,10 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: -86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -86: Setting nstcalcenergy (100) equal to nstenergy (1) -86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310197,26 +309479,25 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1680.926 0.014 -86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +86: Performance: 1543.622 0.016 +86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of 86: your simulation. 86: 86: -86: reeWithReference_21_input.mdp]: -86: Setting nstcalcenergy (100) equal to nstenergy (4) +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgGenerated 1 of the 1 non-bonded parameter combinations +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310226,22 +309507,38 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: -86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Using 1 MPI process +86: Using 1 OpenMP thread 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: Writing final coordinates. 86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: Core t (s) Wall t (s) (%) +86: Time: 0.001 0.001 96.1 +86: (ns/day) (hour/ns) +86: Performance: 1755.655 0.014 +86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +86: that with the Verlet scheme, nstlist has no effect on the accuracy of +86: your simulation. 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +86: Setting nstcalcenergy (100) equal to nstenergy (4) +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310274,9 +309571,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1894.984 0.013 +86: Performance: 1847.809 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310290,9 +309587,24 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310307,9 +309619,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.4 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 650.263 0.037 +86: Performance: 1450.234 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310323,9 +309635,24 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310340,11 +309667,22 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1807.686 0.013 +86: Performance: 1793.999 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +86: +86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +86: that with the Verlet scheme, nstlist has no effect on the accuracy of +86: your simulation. +86: +86: +86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +86: setting nstcomm equal to nstcalcenergy for less overhead +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310360,17 +309698,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -86: that with the Verlet scheme, nstlist has no effect on the accuracy of -86: your simulation. -86: -86: -86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -86: setting nstcomm equal to nstcalcenergy for less overhead -86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs @@ -310388,11 +309715,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1713.180 0.014 +86: Performance: 1786.715 0.013 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (29 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310404,9 +309733,6 @@ 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310422,23 +309748,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (34 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data +86: There were 2 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -310452,9 +309764,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1309.928 0.018 +86: Performance: 1363.567 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310465,19 +309777,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310493,13 +309792,26 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.1 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 790.935 0.030 +86: Performance: 1413.304 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310517,7 +309829,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310528,6 +309839,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). @@ -310552,9 +309864,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1619.079 0.015 +86: Performance: 1599.739 0.015 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310573,7 +309885,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310584,6 +309895,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). @@ -310608,9 +309920,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1534.394 0.016 +86: Performance: 1509.949 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310631,16 +309943,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310650,6 +309952,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310664,9 +309976,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1511.061 0.016 +86: Performance: 1511.802 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310680,12 +309992,22 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310696,16 +310018,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310720,12 +310032,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1422.770 0.017 +86: Performance: 1446.828 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (40 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (30 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -310743,6 +310055,16 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -310754,16 +310076,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 4 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310779,9 +310091,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 988.859 0.024 +86: Performance: 1053.813 0.023 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310798,6 +310110,14 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -310809,17 +310129,9 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: There were 4 NOTEs 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 4 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310834,9 +310146,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 96.9 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 783.392 0.031 +86: Performance: 1143.392 0.021 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310899,9 +310211,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1205.124 0.020 +86: Performance: 1057.431 0.023 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310965,9 +310277,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1158.442 0.021 +86: Performance: 1171.438 0.020 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -310998,16 +310310,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -311017,6 +310319,16 @@ 86: 86: 86: There were 5 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311031,9 +310343,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1179.287 0.020 +86: Performance: 1173.000 0.020 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311053,6 +310365,16 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -311064,16 +310386,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -311097,12 +310409,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1176.809 0.020 +86: Performance: 1106.627 0.022 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (45 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (32 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -311119,7 +310431,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311130,6 +310441,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -311148,7 +310460,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1274.694 0.019 +86: Performance: 1280.522 0.019 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311159,12 +310471,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311175,8 +310489,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311191,9 +310503,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1343.055 0.018 +86: Performance: 1422.441 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311211,7 +310523,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311222,6 +310533,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -311238,9 +310550,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 97.8 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 951.884 0.025 +86: Performance: 1437.711 0.017 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311259,7 +310571,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311270,6 +310581,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -311286,9 +310598,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1451.943 0.017 +86: Performance: 1474.885 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311334,9 +310646,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1469.257 0.016 +86: Performance: 1457.439 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311350,23 +310662,8 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311382,18 +310679,33 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1452.970 0.017 +86: Performance: 1489.865 0.016 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (885 ms total) +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (30 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (741 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (889 ms total) +86: [==========] 25 tests from 1 test suite ran. (750 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 1.44 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 0.95 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -311414,6 +310726,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311421,13 +310738,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311437,6 +310747,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311455,18 +310767,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 195.4 +87: Time: 0.008 0.004 195.4 87: (ns/day) (hour/ns) -87: Performance: 792.308 0.030 +87: Performance: 351.452 0.068 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311477,6 +310789,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311484,13 +310801,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311500,6 +310810,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311518,23 +310830,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.004 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 1710.563 0.014 +87: Performance: 663.857 0.036 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311544,6 +310856,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311551,21 +310868,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 4. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 4. -87: -87: -87: There were 4 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311575,6 +310877,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 4. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 4. +87: +87: +87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311593,21 +310905,25 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.1%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.003 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1945.860 0.012 +87: Performance: 1099.517 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311620,6 +310936,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311627,6 +310948,16 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -311653,38 +310984,29 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 29.2%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 9.8%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 9.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.004 0.002 192.5 87: (ns/day) (hour/ns) -87: Performance: 1958.853 0.012 +87: Performance: 788.405 0.030 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311696,6 +311018,13 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311703,6 +311032,14 @@ 87: determining the Verlet buffer size 87: 87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -311712,21 +311049,6 @@ 87: 87: 87: There were 4 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311745,18 +311067,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1711.038 0.014 +87: Performance: 1255.598 0.019 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -311770,8 +311098,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311784,16 +311110,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -311803,6 +311119,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311821,23 +311147,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.7%. +87: Average load imbalance: 2.9%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.002 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 1949.247 0.012 +87: Performance: 1400.931 0.017 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (75 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (64 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -311855,17 +311185,17 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311898,18 +311228,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.9 +87: Time: 0.003 0.002 193.2 87: (ns/day) (hour/ns) -87: Performance: 1387.521 0.017 +87: Performance: 905.237 0.027 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311946,11 +311276,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311969,30 +311299,30 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1583.497 0.015 +87: Performance: 1232.858 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: -87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 ference_1_input.mdp]: +87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: @@ -312006,6 +311336,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312016,12 +311352,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: There were 3 NOTEs 87: @@ -312044,23 +311374,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1844.489 0.013 +87: Performance: 1508.286 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312077,17 +311407,17 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312120,19 +311450,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1614.623 0.015 +87: Performance: 1283.858 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312154,10 +311486,18 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312186,20 +311526,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. +87: Average load imbalance: 3.2%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1765.466 0.014 +87: Performance: 1563.206 0.015 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312217,40 +311559,21 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size 87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (75 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 -87: Generated 1 of the 1 non-bonded parameter combinations 87: -87: Excluding 1 bonded neighbours molecule type 'Argon' +87: There were 3 NOTEs 87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312261,16 +311584,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312289,22 +311602,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1755.405 0.014 +87: Performance: 1629.140 0.015 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (37 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312315,6 +311630,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312322,6 +311642,16 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312342,17 +311672,17 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1471.714 0.016 +87: Performance: 1304.105 0.018 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312363,17 +311693,19 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' 87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312384,8 +311716,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312404,9 +311734,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 29 % of the run time was spent communicating energies, @@ -312415,12 +311745,12 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1658.526 0.014 +87: Performance: 1601.610 0.015 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312430,17 +311760,17 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312450,9 +311780,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312471,23 +311801,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. +87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1873.660 0.013 +87: Performance: 1314.120 0.018 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312498,12 +311828,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312519,6 +311843,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -312539,9 +311869,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 34 % of the run time was spent communicating energies, @@ -312550,11 +311880,11 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1764.455 0.014 +87: Performance: 1717.717 0.014 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312566,11 +311896,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312578,16 +311903,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312607,22 +311922,37 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.002 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 1759.667 0.014 +87: Performance: 1749.423 0.014 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312634,12 +311964,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312648,6 +311972,12 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -312675,22 +312005,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. +87: Average load imbalance: 2.6%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 93 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.013 135.3 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 115.838 0.207 +87: Performance: 1706.772 0.014 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (32 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312701,19 +312033,17 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (77 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312744,18 +312074,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1345.842 0.018 +87: Performance: 1439.727 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312771,6 +312101,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312781,12 +312117,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -312807,23 +312137,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1643.044 0.015 +87: Performance: 1583.293 0.015 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312833,6 +312167,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312841,6 +312180,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312859,38 +312208,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1881.672 0.013 +87: Performance: 1819.700 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312901,6 +312235,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312909,6 +312248,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312923,39 +312272,30 @@ 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: 87: +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 74 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.013 167.3 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 115.692 0.207 +87: Performance: 1517.201 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312967,6 +312307,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312975,15 +312320,6 @@ 87: 87: 87: There were 3 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -87: Can not increase nstlist because an NVE ensemble is used -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312994,6 +312330,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: @@ -313010,20 +312348,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1708.666 0.014 +87: Performance: 1740.281 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313035,19 +312375,17 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -313057,6 +312395,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313076,25 +312416,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1765.213 0.014 +87: Performance: 1654.295 0.015 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (66 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313106,9 +312444,24 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313125,13 +312478,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 191.2 87: (ns/day) (hour/ns) -87: Performance: 1545.364 0.016 +87: Performance: 1567.382 0.015 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313142,9 +312495,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -313154,21 +312504,9 @@ 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: There were 2 NOTEs 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: @@ -313191,18 +312529,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.3 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1879.376 0.013 +87: Performance: 1780.004 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313212,12 +312550,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313258,12 +312596,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.0 +87: Time: 0.001 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 2071.832 0.012 +87: Performance: 2102.951 0.011 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313274,24 +312614,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -313302,6 +312630,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313322,11 +312660,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.7 +87: Time: 0.001 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 2078.824 0.012 +87: Performance: 1976.450 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313338,24 +312678,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -313366,6 +312694,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313382,13 +312720,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.1 +87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 2070.788 0.012 +87: Performance: 1931.826 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -313404,22 +312742,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -313430,6 +312758,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313446,18 +312784,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1772.578 0.014 +87: Performance: 1974.233 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (51 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -313475,12 +312813,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313511,13 +312849,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.005 35.4 +87: Time: 0.002 0.001 190.9 87: (ns/day) (hour/ns) -87: Performance: 296.617 0.081 +87: Performance: 1539.379 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313534,12 +312872,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313550,10 +312892,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313570,16 +312908,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1792.694 0.013 +87: Performance: 1744.716 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313595,14 +312935,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313637,14 +312975,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.2 +87: Time: 0.002 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 2005.728 0.012 +87: Performance: 1805.831 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313661,12 +312999,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313697,17 +313035,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.001 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 1674.074 0.014 +87: Performance: 1884.262 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313725,7 +313063,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -313741,6 +313078,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -313761,15 +313099,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.1 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1965.415 0.012 +87: Performance: 1917.098 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313787,13 +313127,26 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313810,33 +313163,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1961.973 0.012 +87: Performance: 1861.769 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (47 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -313855,6 +313193,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313864,8 +313204,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313882,13 +313220,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1563.404 0.015 +87: Performance: 1518.697 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313899,9 +313237,24 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313918,18 +313271,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1853.646 0.013 +87: Performance: 1719.635 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313939,22 +313292,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -313970,11 +313307,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs -87: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -313990,16 +313326,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.5 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1954.193 0.012 +87: Performance: 1946.783 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314010,12 +313348,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314026,8 +313366,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314044,15 +313382,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 89 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 194.3 +87: Time: 0.002 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 298.370 0.080 +87: Performance: 1692.703 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314064,14 +313404,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314100,15 +313438,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.2 +87: Time: 0.001 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 1972.652 0.012 +87: Performance: 1852.532 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314120,10 +313460,23 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314145,29 +313498,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.4 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1953.264 0.012 +87: Performance: 1891.784 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (48 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314184,9 +313522,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -314195,8 +313535,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314213,13 +313551,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1544.202 0.016 +87: Performance: 1512.359 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314230,12 +313568,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314246,8 +313586,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314264,16 +313602,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 87 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.1 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 305.805 0.078 +87: Performance: 1694.333 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314283,14 +313623,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314301,8 +313641,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314319,18 +313657,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.7 +87: Time: 0.001 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 2024.513 0.012 +87: Performance: 1947.090 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314341,14 +313679,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314375,17 +313713,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1576.002 0.015 +87: Performance: 1873.660 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314397,12 +313735,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314413,8 +313753,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314431,17 +313769,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1725.415 0.014 +87: Performance: 1435.534 0.017 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314453,12 +313791,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314469,8 +313809,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314491,11 +313829,15 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.4 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 2013.924 0.012 +87: Performance: 1864.869 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (30 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314511,9 +313853,24 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314527,32 +313884,16 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (52 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: +87: NOTE: 30 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.0 +87: Time: 0.002 0.001 191.1 87: (ns/day) (hour/ns) -87: Performance: 161.608 0.149 +87: Performance: 1605.785 0.015 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314568,12 +313909,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314584,8 +313927,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314602,18 +313943,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1857.279 0.013 +87: Performance: 1808.747 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314628,6 +313969,11 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314639,11 +313985,6 @@ 87: 87: 87: There were 4 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314674,14 +314015,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.8 +87: Time: 0.001 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 2166.553 0.011 +87: Performance: 1941.262 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314697,12 +314038,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314743,11 +314084,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.7 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 2089.754 0.011 +87: Performance: 1969.185 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314764,19 +314107,6 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 4 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -314792,6 +314122,17 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314812,13 +314153,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.7 +87: Time: 0.001 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 2049.773 0.012 +87: Performance: 1954.503 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314835,6 +314176,11 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314846,6 +314192,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314868,27 +314224,12 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 2110.877 0.011 +87: Performance: 1994.042 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (47 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (29 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -314911,7 +314252,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -314927,6 +314267,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: @@ -314947,13 +314288,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1431.032 0.017 +87: Performance: 1189.763 0.020 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314975,16 +314316,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314995,6 +314332,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315011,18 +314352,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1621.209 0.015 +87: Performance: 1690.149 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315050,6 +314391,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315059,10 +314404,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315079,16 +314420,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1817.821 0.013 +87: Performance: 1980.262 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315110,14 +314453,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315128,10 +314473,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315148,13 +314489,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.7 +87: Time: 0.002 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1948.630 0.012 +87: Performance: 1808.217 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -315179,13 +314522,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315196,11 +314542,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315221,13 +314562,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.0 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1938.513 0.012 +87: Performance: 1885.992 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315250,12 +314591,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315266,10 +314611,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315286,18 +314627,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1737.826 0.014 +87: Performance: 1906.419 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (50 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315314,12 +314655,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315348,13 +314689,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.009 20.0 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 164.388 0.146 +87: Performance: 1538.226 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315370,12 +314711,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315386,8 +314729,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315408,12 +314749,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1841.732 0.013 +87: Performance: 1663.676 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315425,9 +314768,7 @@ 87: 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -87: leapfrog does Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 not yet support Nose-Hoover chains, nhchainlength reset to +87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: 87: Generated 1 of the 1 non-bonded parameter combinations @@ -315435,6 +314776,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315445,7 +314787,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -315464,18 +314805,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1820.775 0.013 +87: Performance: 1981.217 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315491,12 +314832,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315507,8 +314850,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315529,9 +314870,11 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.5 +87: Time: 0.001 0.001 188.2 87: (ns/day) (hour/ns) -87: Performance: 1982.492 0.012 +87: Performance: 1912.634 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -315550,14 +314893,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315590,13 +314931,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.5 +87: Time: 0.002 0.001 187.2 87: (ns/day) (hour/ns) -87: Performance: 1831.602 0.013 +87: Performance: 1818.894 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315613,12 +314954,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315629,8 +314972,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315647,17 +314988,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.3 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1931.826 0.012 +87: Performance: 1918.590 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (30 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315673,9 +315016,6 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (53 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -315684,6 +315024,7 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -315709,13 +315050,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 190.9 87: (ns/day) (hour/ns) -87: Performance: 1579.639 0.015 +87: Performance: 1576.607 0.015 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315736,6 +315077,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315745,7 +315087,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs @@ -315769,14 +315110,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1776.155 0.014 +87: Performance: 1778.719 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315825,18 +315166,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 1631.297 0.015 +87: Performance: 1836.790 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315852,8 +315193,23 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315871,17 +315227,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.8 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1984.088 0.012 +87: Performance: 1883.974 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315899,8 +315255,23 @@ 87: 1 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: 87: There were 3 NOTEs +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315921,33 +315292,35 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.1 +87: Time: 0.001 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 1951.717 0.012 +87: Performance: 1883.974 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +87: that with the Verlet scheme, nstlist has no effect on the accuracy of +87: your simulation. 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to +87: 1 87: -87: This run will generate roughly 0 Mb of data 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315959,23 +315332,6 @@ 87: 87: This run will generate roughly 0 Mb of data 87: -87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -87: that with the Verlet scheme, nstlist has no effect on the accuracy of -87: your simulation. -87: -87: -87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -87: setting nstcomm equal to nstcalcenergy for less overhead -87: -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to -87: 1 -87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315997,29 +315353,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.0 +87: Time: 0.001 0.001 188.2 87: (ns/day) (hour/ns) -87: Performance: 1858.680 0.013 +87: Performance: 1903.474 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (46 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316031,12 +315372,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316065,13 +315406,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.009 19.5 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 164.887 0.146 +87: Performance: 1546.722 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316082,7 +315423,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -316096,10 +315436,11 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316116,16 +315457,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1821.852 0.013 +87: Performance: 1746.200 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316135,9 +315478,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -316153,6 +315493,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). @@ -316163,9 +315504,7 @@ 87: 87: 87: There were 3 NOTEs -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -316181,16 +315520,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.0 +87: Time: 0.001 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 2156.316 0.011 +87: Performance: 2064.542 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316202,6 +315543,16 @@ 87: setting nstcomm equal to nstcalcenergy for less overhead 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -316217,16 +315568,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316243,17 +315584,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.001 0.001 186.0 87: (ns/day) (hour/ns) -87: Performance: 1797.926 0.013 +87: Performance: 1909.965 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316265,12 +315606,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316311,10 +315652,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.9 +87: Time: 0.001 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 2114.136 0.011 +87: Performance: 2057.303 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316327,24 +315670,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316355,6 +315686,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316371,17 +315712,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.001 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 2032.528 0.012 +87: Performance: 2056.616 0.012 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (29 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316398,11 +315741,26 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316418,31 +315776,14 @@ 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (51 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: -87: NOTE: 82 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.9 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 308.608 0.078 +87: Performance: 1526.978 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316459,19 +315800,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316482,6 +315820,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: @@ -316495,16 +315836,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1788.012 0.013 +87: Performance: 1668.181 0.014 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316520,9 +315863,22 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: @@ -316547,14 +315903,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.001 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1865.151 0.013 +87: Performance: 1956.055 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316571,27 +315927,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316622,17 +315963,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.001 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 1851.140 0.013 +87: Performance: 1862.895 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316650,12 +315991,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316666,10 +316011,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316686,14 +316027,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1755.655 0.014 +87: Performance: 1848.918 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316712,15 +316055,26 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316737,31 +316091,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.6 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1932.735 0.012 +87: Performance: 1504.602 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (48 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -316780,6 +316121,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316789,8 +316132,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316807,10 +316148,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 31 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.9 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 160.009 0.150 +87: Performance: 1547.888 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316821,12 +316165,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316855,18 +316199,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1802.134 0.013 +87: Performance: 1707.955 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316876,7 +316220,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -316890,6 +316233,7 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -316914,14 +316258,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.2 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 2004.097 0.012 +87: Performance: 1828.069 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316932,11 +316276,24 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316953,15 +316310,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.001 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1684.834 0.014 +87: Performance: 1863.740 0.013 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316973,14 +316332,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316991,21 +316348,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Generated 1 of the 1 non-bonded parameter combinations 87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317022,17 +316366,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.8 +87: Time: 0.001 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1953.264 0.012 +87: Performance: 1880.810 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317044,6 +316388,21 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs @@ -317067,13 +316426,15 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.9 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1937.294 0.012 +87: Performance: 1846.978 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317084,29 +316445,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (48 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317117,8 +316463,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317135,13 +316479,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1582.683 0.015 +87: Performance: 1496.016 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317152,12 +316496,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317168,8 +316514,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317190,12 +316534,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1780.518 0.013 +87: Performance: 1692.703 0.014 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317205,14 +316551,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317223,11 +316569,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -317243,16 +316585,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.9 +87: Time: 0.001 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 2027.845 0.012 +87: Performance: 1935.164 0.012 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317263,7 +316607,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -317274,13 +316617,14 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: There were 2 NOTEs +87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317297,14 +316641,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 94 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.3 +87: Time: 0.002 0.001 191.1 87: (ns/day) (hour/ns) -87: Performance: 166.184 0.144 +87: Performance: 1431.697 0.017 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317317,14 +316663,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317357,10 +316701,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.8 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1908.191 0.013 +87: Performance: 1824.820 0.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317373,13 +316719,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317390,7 +316735,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -317409,18 +316753,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 39 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1583.497 0.015 +87: Performance: 1758.662 0.014 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (50 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317432,17 +316776,17 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317473,18 +316817,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. +87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.9 +87: Time: 0.003 0.001 187.7 87: (ns/day) (hour/ns) -87: Performance: 1063.455 0.023 +87: Performance: 986.563 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317495,17 +316839,17 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317536,21 +316880,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 90 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.7 +87: Time: 0.002 0.001 187.3 87: (ns/day) (hour/ns) -87: Performance: 158.431 0.151 +87: Performance: 1140.006 0.021 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317560,29 +316906,17 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size 87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). @@ -317593,6 +316927,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317611,23 +316955,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.5 +87: Time: 0.002 0.001 185.6 87: (ns/day) (hour/ns) -87: Performance: 1217.990 0.020 +87: Performance: 1333.462 0.018 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317650,16 +316994,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -317669,6 +317003,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317687,23 +317031,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 6.3%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.4%. +87: Average load imbalance: 5.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.6 +87: Time: 0.002 0.001 186.0 87: (ns/day) (hour/ns) -87: Performance: 1135.593 0.021 +87: Performance: 1238.559 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317727,16 +317071,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -317746,6 +317080,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317764,26 +317108,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.6%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. -87: +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.6 +87: Time: 0.002 0.001 185.4 87: (ns/day) (hour/ns) -87: Performance: 1185.413 0.020 +87: Performance: 1281.721 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317844,23 +317184,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.9 +87: Time: 0.002 0.001 185.0 87: (ns/day) (hour/ns) -87: Performance: 1330.869 0.018 +87: Performance: 1307.704 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (52 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -317890,6 +317230,10 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317899,10 +317243,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317921,18 +317261,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 189.5 +87: Time: 0.003 0.002 189.3 87: (ns/day) (hour/ns) -87: Performance: 981.924 0.024 +87: Performance: 832.738 0.029 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317954,12 +317294,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317970,6 +317304,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: @@ -317993,29 +317333,29 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 38 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.2 +87: Time: 0.003 0.001 187.4 87: (ns/day) (hour/ns) -87: Performance: 913.899 0.026 +87: Performance: 1068.157 0.022 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. 87: 87: -87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWiOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 thReference_17_input.mdp]: +87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: 87: @@ -318067,23 +317407,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.5 +87: Time: 0.002 0.001 186.2 87: (ns/day) (hour/ns) -87: Performance: 1173.223 0.020 +87: Performance: 1219.920 0.020 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318143,19 +317483,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.0 +87: Time: 0.002 0.001 186.6 87: (ns/day) (hour/ns) -87: Performance: 1092.594 0.022 +87: Performance: 1106.230 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318174,8 +317516,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318219,22 +317559,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.2 +87: Time: 0.002 0.001 185.4 87: (ns/day) (hour/ns) -87: Performance: 1118.583 0.021 +87: Performance: 1127.488 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318295,23 +317635,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.1 +87: Time: 0.002 0.001 184.5 87: (ns/day) (hour/ns) -87: Performance: 1116.555 0.021 +87: Performance: 1104.049 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (60 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (33 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318364,18 +317704,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 155.8 +87: Time: 0.003 0.001 187.9 87: (ns/day) (hour/ns) -87: Performance: 757.248 0.032 +87: Performance: 986.563 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318398,6 +317738,16 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318417,33 +317767,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. +87: Average load imbalance: 2.0%. 87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.1 +87: Time: 0.002 0.001 187.5 87: (ns/day) (hour/ns) -87: Performance: 1126.869 0.021 +87: Performance: 1114.132 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318459,21 +317799,6 @@ 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -318493,24 +317818,21 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 5.3%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.7%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 15 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 193.2 +87: Time: 0.003 0.001 188.1 87: (ns/day) (hour/ns) -87: Performance: 633.220 0.038 +87: Performance: 1064.190 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318528,6 +317850,11 @@ 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: +87: There were 3 NOTEs +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318543,9 +317870,21 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Generated 1 of the 1 non-bonded parameter combinations 87: -87: There were 3 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -318563,19 +317902,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.003 91.7 +87: Time: 0.002 0.001 185.5 87: (ns/day) (hour/ns) -87: Performance: 574.120 0.042 +87: Performance: 1141.591 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318588,8 +317929,13 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318597,6 +317943,14 @@ 87: determining the Verlet buffer size 87: 87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318616,22 +317970,33 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.9 +87: Time: 0.002 0.001 185.2 87: (ns/day) (hour/ns) -87: Performance: 1199.726 0.020 +87: Performance: 1135.489 0.021 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: +87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +87: that with the Verlet scheme, nstlist has no effect on the accuracy of +87: your simulation. +87: +87: +87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +87: setting nstcomm equal to nstcalcenergy for less overhead +87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318644,26 +318009,15 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: -87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -87: that with the Verlet scheme, nstlist has no effect on the accuracy of -87: your simulation. -87: -87: -87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -87: setting nstcomm equal to nstcalcenergy for less overhead -87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -318683,39 +318037,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.6%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.8%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 186.2 +87: Time: 0.003 0.001 186.8 87: (ns/day) (hour/ns) -87: Performance: 1090.178 0.022 +87: Performance: 1095.509 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (46 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (33 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -318727,7 +318067,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318741,10 +318080,11 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318761,13 +318101,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.1 +87: Time: 0.003 0.001 185.3 87: (ns/day) (hour/ns) -87: Performance: 1085.376 0.022 +87: Performance: 1087.771 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318785,6 +318125,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318794,8 +318136,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318816,14 +318156,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.1 +87: Time: 0.002 0.001 184.7 87: (ns/day) (hour/ns) -87: Performance: 1249.994 0.019 +87: Performance: 1186.212 0.020 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318833,17 +318173,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318859,6 +318188,17 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318879,14 +318219,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.7 +87: Time: 0.002 0.001 183.4 87: (ns/day) (hour/ns) -87: Performance: 1410.070 0.017 +87: Performance: 1356.063 0.018 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318939,17 +318279,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.3 +87: Time: 0.002 0.001 183.9 87: (ns/day) (hour/ns) -87: Performance: 1344.227 0.018 +87: Performance: 1306.179 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318968,6 +318308,16 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs +87: which will 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318977,16 +318327,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319003,17 +318343,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.5 +87: Time: 0.002 0.001 184.2 87: (ns/day) (hour/ns) -87: Performance: 1331.876 0.018 +87: Performance: 1258.805 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319032,16 +318372,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319051,6 +318381,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319071,14 +318411,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.5 +87: Time: 0.002 0.001 184.1 87: (ns/day) (hour/ns) -87: Performance: 1257.649 0.019 +87: Performance: 1307.982 0.018 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (43 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319099,9 +318439,13 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319112,10 +318456,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319136,9 +318476,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 186.2 +87: Time: 0.002 0.001 185.9 87: (ns/day) (hour/ns) -87: Performance: 994.045 0.024 +87: Performance: 1092.498 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319158,9 +318498,13 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319171,10 +318515,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319191,16 +318531,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.003 193.4 +87: Time: 0.002 0.001 185.2 87: (ns/day) (hour/ns) -87: Performance: 552.668 0.043 +87: Performance: 1113.226 0.022 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319216,16 +318558,14 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -319254,18 +318594,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.9 +87: Time: 0.002 0.001 184.6 87: (ns/day) (hour/ns) -87: Performance: 1285.600 0.019 +87: Performance: 1268.134 0.019 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319287,7 +318627,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319298,6 +318637,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -319322,10 +318662,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.3 +87: Time: 0.002 0.001 184.3 87: (ns/day) (hour/ns) -87: Performance: 1153.885 0.021 +87: Performance: 1240.804 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319344,18 +318686,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: @@ -319382,17 +318722,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.3 +87: Time: 0.002 0.001 184.2 87: (ns/day) (hour/ns) -87: Performance: 1156.702 0.021 +87: Performance: 1200.895 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319417,6 +318757,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319426,10 +318770,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319450,14 +318790,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 184.1 +87: Time: 0.002 0.001 184.4 87: (ns/day) (hour/ns) -87: Performance: 1179.512 0.020 +87: Performance: 1236.446 0.019 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (57 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319477,6 +318817,16 @@ 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319493,13 +318843,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.8 +87: Time: 0.003 0.002 186.6 87: (ns/day) (hour/ns) -87: Performance: 954.243 0.025 +87: Performance: 965.459 0.025 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319510,9 +318860,24 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319529,32 +318894,33 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 184.5 +87: Time: 0.002 0.001 185.4 87: (ns/day) (hour/ns) -87: Performance: 1132.462 0.021 +87: Performance: 1176.472 0.020 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +87: that with the Verlet scheme, nstlist has no effect on the accuracy of +87: your simulation. 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: This run will generate roughly 0 Mb of data 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319565,17 +318931,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -87: that with the Verlet scheme, nstlist has no effect on the accuracy of -87: your simulation. -87: -87: -87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -87: Setting nstcalcenergy (100) equal to nstenergy (4) -87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -319594,16 +318949,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.8 +87: Time: 0.002 0.001 184.8 87: (ns/day) (hour/ns) -87: Performance: 1236.074 0.019 +87: Performance: 1286.136 0.019 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319614,31 +318971,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319649,7 +318989,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -319665,14 +319005,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.4 +87: Time: 0.002 0.001 184.1 87: (ns/day) (hour/ns) -87: Performance: 1125.325 0.021 +87: Performance: 1108.818 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319685,9 +319027,24 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319701,34 +319058,19 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.7 +87: Time: 0.002 0.001 184.5 87: (ns/day) (hour/ns) -87: Performance: 1102.468 0.022 +87: Performance: 1202.067 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319741,14 +319083,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319759,8 +319101,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319777,17 +319117,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.2 +87: Time: 0.002 0.001 182.9 87: (ns/day) (hour/ns) -87: Performance: 1228.924 0.020 +87: Performance: 1211.523 0.020 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (32 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319798,14 +319140,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (37 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319838,9 +319178,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.0 +87: Time: 0.003 0.002 187.2 87: (ns/day) (hour/ns) -87: Performance: 856.768 0.028 +87: Performance: 869.220 0.028 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319851,12 +319191,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319885,19 +319225,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 191.7 +87: Time: 0.003 0.001 186.5 87: (ns/day) (hour/ns) -87: Performance: 727.772 0.033 +87: Performance: 1046.563 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of 87: your simulation. @@ -319906,6 +319246,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -319917,6 +319262,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319937,29 +319292,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.7 +87: Time: 0.003 0.001 186.2 87: (ns/day) (hour/ns) -87: Performance: 1107.722 0.022 +87: Performance: 1066.400 0.023 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319970,6 +319310,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -319981,6 +319326,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319997,32 +319352,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.8 +87: Time: 0.003 0.001 185.8 87: (ns/day) (hour/ns) -87: Performance: 975.936 0.025 +87: Performance: 1079.291 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320076,14 +319416,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.9 +87: Time: 0.003 0.001 184.4 87: (ns/day) (hour/ns) -87: Performance: 1065.570 0.023 +87: Performance: 1036.701 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320096,8 +319438,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -320105,16 +319445,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320124,6 +319454,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320140,18 +319480,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 11 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.7 +87: Time: 0.003 0.001 186.0 87: (ns/day) (hour/ns) -87: Performance: 1035.220 0.023 +87: Performance: 1073.087 0.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (39 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (34 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320169,6 +319509,10 @@ 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -320180,10 +319524,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -320207,13 +319547,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 189.5 +87: Time: 0.004 0.002 186.7 87: (ns/day) (hour/ns) -87: Performance: 807.100 0.030 +87: Performance: 775.552 0.031 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320230,6 +319570,16 @@ 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -320241,16 +319591,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320268,18 +319608,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.8 +87: Time: 0.003 0.002 187.3 87: (ns/day) (hour/ns) -87: Performance: 874.339 0.027 +87: Performance: 845.887 0.028 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320341,18 +319681,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.2 +87: Time: 0.003 0.002 186.4 87: (ns/day) (hour/ns) -87: Performance: 928.639 0.026 +87: Performance: 831.670 0.029 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320380,16 +319720,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320399,6 +319729,16 @@ 87: 87: 87: There were 5 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320419,11 +319759,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.6 +87: Time: 0.003 0.002 187.0 87: (ns/day) (hour/ns) -87: Performance: 868.607 0.028 +87: Performance: 878.015 0.027 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320435,8 +319777,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -320493,11 +319833,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.4 +87: Time: 0.003 0.002 187.1 87: (ns/day) (hour/ns) -87: Performance: 879.771 0.027 +87: Performance: 828.204 0.029 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320509,8 +319851,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -320567,14 +319907,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.7 +87: Time: 0.003 0.002 187.3 87: (ns/day) (hour/ns) -87: Performance: 910.052 0.026 +87: Performance: 874.649 0.027 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (43 ms) +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (36 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -320620,13 +319960,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 189.0 +87: Time: 0.003 0.002 187.4 87: (ns/day) (hour/ns) -87: Performance: 954.687 0.025 +87: Performance: 867.934 0.028 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320644,6 +319984,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320653,8 +319995,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320671,18 +320011,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.5 +87: Time: 0.003 0.001 186.4 87: (ns/day) (hour/ns) -87: Performance: 1056.978 0.023 +87: Performance: 1022.760 0.023 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320692,8 +320032,23 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320711,33 +320066,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.3 +87: Time: 0.003 0.001 184.6 87: (ns/day) (hour/ns) -87: Performance: 1084.230 0.022 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Performance: 1080.996 0.022 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320748,18 +320088,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: -87: Using 2 MPI processes 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320769,7 +320103,13 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: 87: This run will generate roughly 0 Mb of data +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: +87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: 87: @@ -320786,13 +320126,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 190.4 +87: Time: 0.003 0.001 186.5 87: (ns/day) (hour/ns) -87: Performance: 773.798 0.031 +87: Performance: 1029.941 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320804,8 +320144,23 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320820,31 +320175,16 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.2 +87: Time: 0.003 0.001 185.2 87: (ns/day) (hour/ns) -87: Performance: 792.767 0.030 +87: Performance: 1045.231 0.023 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: @@ -320862,25 +320202,8 @@ 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: @@ -320894,24 +320217,41 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.9 +87: Time: 0.003 0.002 188.7 87: (ns/day) (hour/ns) -87: Performance: 1029.425 0.023 +87: Performance: 908.709 0.026 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (38 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1322 ms total) +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (34 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (835 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (1334 ms total) +87: [==========] 25 tests from 1 test suite ran. (847 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 2.04 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 1.05 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -320977,9 +320317,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1858.960 0.013 +88: Performance: 1834.602 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321011,6 +320351,8 @@ 88: 88: 88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321020,8 +320362,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321035,9 +320375,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.2 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2176.119 0.011 +88: Performance: 2208.098 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321058,6 +320398,16 @@ 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -321071,16 +320421,6 @@ 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. @@ -321103,9 +320443,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.6 +88: Time: 0.001 0.001 94.4 88: (ns/day) (hour/ns) -88: Performance: 2506.344 0.010 +88: Performance: 2446.622 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321148,8 +320488,6 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -321159,6 +320497,8 @@ 88: 88: 88: There were 5 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321172,9 +320512,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 60.6 +88: Time: 0.001 0.001 94.5 88: (ns/day) (hour/ns) -88: Performance: 1529.063 0.016 +88: Performance: 2260.768 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321203,6 +320543,12 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321211,12 +320557,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -321241,9 +320581,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.5 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2416.867 0.010 +88: Performance: 2361.285 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321257,8 +320597,8 @@ 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -321272,22 +320612,12 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -321297,6 +320627,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321310,12 +320650,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.3 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2130.956 0.011 +88: Performance: 2109.792 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (932 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (945 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -321350,14 +320690,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321372,9 +320712,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1827.527 0.013 +88: Performance: 1789.830 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321408,14 +320748,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321430,9 +320770,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2015.242 0.012 +88: Performance: 2071.484 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321462,21 +320802,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321490,9 +320830,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.4 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2419.715 0.010 +88: Performance: 2190.823 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321551,9 +320891,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.7 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2264.924 0.011 +88: Performance: 2245.933 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321582,6 +320922,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321590,15 +320938,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321612,9 +320952,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.6 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2284.239 0.011 +88: Performance: 2207.307 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321651,14 +320991,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321673,12 +321013,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.8 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2258.282 0.011 +88: Performance: 2222.436 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (907 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (890 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -321705,6 +321045,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321713,15 +321061,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321735,9 +321075,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 96.0 88: (ns/day) (hour/ns) -88: Performance: 1805.567 0.013 +88: Performance: 1758.662 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321763,6 +321103,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321771,15 +321119,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321793,9 +321133,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.3 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 1360.255 0.018 +88: Performance: 1915.607 0.013 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321823,6 +321163,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321831,15 +321179,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321853,9 +321193,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.1 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2424.476 0.010 +88: Performance: 2264.924 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321884,6 +321224,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321892,8 +321234,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -321916,7 +321256,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2250.034 0.011 +88: Performance: 2220.034 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -321945,6 +321285,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321953,8 +321295,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -321974,13 +321314,10 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 11 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2133.170 0.011 +88: Performance: 2111.962 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322009,12 +321346,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322025,6 +321356,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322039,12 +321376,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.5 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2238.588 0.011 +88: Performance: 2069.397 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (893 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (889 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -322066,13 +321403,15 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: There were 3 NOTEs 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: @@ -322081,8 +321420,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322097,9 +321434,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1886.281 0.013 +88: Performance: 1824.820 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322118,6 +321455,7 @@ 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' +88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: @@ -322128,7 +321466,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -322151,9 +321488,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 95.5 88: (ns/day) (hour/ns) -88: Performance: 2208.098 0.011 +88: Performance: 2178.428 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322176,22 +321513,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322201,6 +321530,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322215,9 +321552,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.6 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2475.128 0.010 +88: Performance: 2460.301 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322241,22 +321578,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322266,6 +321595,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322280,9 +321617,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.8 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2368.548 0.010 +88: Performance: 2310.800 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322312,16 +321649,6 @@ 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322331,6 +321658,16 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322345,9 +321682,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.9 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2371.283 0.010 +88: Performance: 2130.956 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322385,8 +321722,6 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322396,6 +321731,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322410,12 +321747,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 95.2 88: (ns/day) (hour/ns) -88: Performance: 2336.213 0.010 +88: Performance: 2157.826 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (917 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (892 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -322437,14 +321774,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322454,6 +321783,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322468,9 +321805,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1816.213 0.013 +88: Performance: 1786.715 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322491,6 +321828,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322499,15 +321844,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322522,9 +321859,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.3 +88: Time: 0.001 0.001 95.4 88: (ns/day) (hour/ns) -88: Performance: 2123.610 0.011 +88: Performance: 2109.070 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322547,6 +321884,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322555,15 +321900,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322578,9 +321915,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.3 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2442.741 0.010 +88: Performance: 2374.025 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322606,21 +321943,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322635,9 +321972,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.4 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2299.587 0.010 +88: Performance: 2250.034 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -322661,6 +321998,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322669,15 +322014,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322692,9 +322029,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.6 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2270.768 0.011 +88: Performance: 2221.635 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -322720,21 +322057,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322749,12 +322086,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.5 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2234.528 0.011 +88: Performance: 2241.846 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (905 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (890 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -322778,21 +322115,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322807,9 +322144,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.8 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1801.343 0.013 +88: Performance: 1828.069 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322830,6 +322167,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322838,8 +322177,6 @@ 88: 88: There were 3 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322861,9 +322198,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.2 88: (ns/day) (hour/ns) -88: Performance: 1598.908 0.015 +88: Performance: 2082.689 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322886,6 +322223,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322894,15 +322239,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322917,9 +322254,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.6 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2466.210 0.010 +88: Performance: 2384.131 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322974,9 +322311,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.5 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2277.484 0.011 +88: Performance: 2247.572 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323000,13 +322337,15 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: There were 3 NOTEs 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: @@ -323015,8 +322354,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323033,7 +322370,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2274.121 0.011 +88: Performance: 2224.844 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323063,6 +322400,8 @@ 88: 88: 88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323072,8 +322411,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323088,11 +322425,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 95.2 88: (ns/day) (hour/ns) -88: Performance: 1825.902 0.013 +88: Performance: 2134.648 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (893 ms) +88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323103,8 +322442,6 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (889 ms) -88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: @@ -323115,12 +322452,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323131,6 +322462,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323146,9 +322483,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.5 +88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1805.038 0.013 +88: Performance: 1783.095 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323171,21 +322508,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323200,9 +322537,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.3 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 2087.629 0.011 +88: Performance: 2111.238 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323225,22 +322562,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. @@ -323250,6 +322577,16 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323264,9 +322601,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.0 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1306.041 0.018 +88: Performance: 2295.303 0.010 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323292,20 +322629,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -323315,6 +322644,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323329,9 +322666,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2186.158 0.011 +88: Performance: 2112.686 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323363,14 +322700,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -323394,9 +322731,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.5 88: (ns/day) (hour/ns) -88: Performance: 2250.856 0.011 +88: Performance: 2204.937 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323420,6 +322757,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323436,8 +322775,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323459,12 +322796,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.2 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 1361.156 0.018 +88: Performance: 2218.435 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (912 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (897 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -323494,14 +322831,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323519,7 +322856,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1741.757 0.014 +88: Performance: 1610.192 0.015 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323546,6 +322883,8 @@ 88: 88: 88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323554,8 +322893,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: There were 3 NOTEs -88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323571,9 +322908,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 1973.284 0.012 +88: Performance: 2002.794 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323594,6 +322931,7 @@ 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' +88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: @@ -323604,7 +322942,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -323627,9 +322964,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.4 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2269.095 0.011 +88: Performance: 2145.801 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323653,6 +322990,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323661,8 +323000,6 @@ 88: 88: There were 3 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323684,9 +323021,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2174.583 0.011 +88: Performance: 1967.612 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -323712,21 +323049,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323741,9 +323078,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2017.221 0.012 +88: Performance: 2123.610 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -323800,9 +323137,11 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.7 88: (ns/day) (hour/ns) -88: Performance: 2149.544 0.011 +88: Performance: 2124.343 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (896 ms) +88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323813,8 +323152,6 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (904 ms) -88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: @@ -323833,14 +323170,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323856,9 +323193,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1768.761 0.014 +88: Performance: 1714.133 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323881,21 +323218,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323910,9 +323247,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.8 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 2016.561 0.012 +88: Performance: 2031.188 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323937,21 +323274,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323966,9 +323303,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2274.961 0.011 +88: Performance: 2113.411 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323994,21 +323331,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324023,9 +323360,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 96.0 88: (ns/day) (hour/ns) -88: Performance: 2129.483 0.011 +88: Performance: 1927.595 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324051,21 +323388,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324082,7 +323419,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2131.693 0.011 +88: Performance: 2065.927 0.012 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324106,6 +323443,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324114,15 +323459,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324137,12 +323474,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.6 88: (ns/day) (hour/ns) -88: Performance: 2092.593 0.011 +88: Performance: 2119.957 0.011 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (909 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (888 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -324171,21 +323508,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324199,9 +323536,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.8 +88: Time: 0.001 0.001 97.6 88: (ns/day) (hour/ns) -88: Performance: 1411.038 0.017 +88: Performance: 1422.113 0.017 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324235,14 +323572,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324257,9 +323594,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.4 +88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1343.055 0.018 +88: Performance: 1514.404 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324287,22 +323624,14 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. @@ -324312,6 +323641,14 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324325,9 +323662,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.3 +88: Time: 0.001 0.001 97.1 88: (ns/day) (hour/ns) -88: Performance: 1717.478 0.014 +88: Performance: 1698.537 0.014 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324356,6 +323693,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324372,8 +323711,6 @@ 88: 88: There were 5 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324394,9 +323731,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.3 +88: Time: 0.001 0.001 97.0 88: (ns/day) (hour/ns) -88: Performance: 1660.985 0.014 +88: Performance: 1619.079 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324425,22 +323762,14 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -324450,6 +323779,14 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324463,9 +323800,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1399.181 0.017 +88: Performance: 1651.191 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324494,22 +323831,14 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -324519,6 +323848,14 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324534,10 +323871,10 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1252.917 0.019 +88: Performance: 1698.537 0.014 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (895 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (891 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -324566,21 +323903,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324594,9 +323931,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.002 0.002 98.6 +88: Time: 0.001 0.001 97.6 88: (ns/day) (hour/ns) -88: Performance: 763.111 0.031 +88: Performance: 1326.856 0.018 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324624,21 +323961,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324652,9 +323989,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1515.894 0.016 +88: Performance: 1485.554 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324682,6 +324019,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324690,8 +324029,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324714,7 +324051,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1620.356 0.015 +88: Performance: 1626.345 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324745,21 +324082,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324773,9 +324110,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.3 +88: Time: 0.001 0.001 97.1 88: (ns/day) (hour/ns) -88: Performance: 1545.170 0.016 +88: Performance: 1485.554 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -324812,14 +324149,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324836,7 +324173,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1526.789 0.016 +88: Performance: 1569.178 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -324873,14 +324210,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324897,10 +324234,10 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.2 88: (ns/day) (hour/ns) -88: Performance: 1522.262 0.016 +88: Performance: 1501.119 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (909 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (889 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -324922,6 +324259,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324930,8 +324269,6 @@ 88: 88: There were 3 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324953,9 +324290,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.9 +88: Time: 0.001 0.001 97.0 88: (ns/day) (hour/ns) -88: Performance: 1395.694 0.017 +88: Performance: 1329.146 0.018 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324978,21 +324315,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325009,7 +324346,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1595.182 0.015 +88: Performance: 1580.450 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325034,20 +324371,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325057,6 +324386,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325071,9 +324408,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.002 0.002 98.0 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 846.352 0.028 +88: Performance: 1696.666 0.014 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325097,22 +324434,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325122,6 +324451,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325136,9 +324473,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1403.644 0.017 +88: Performance: 1484.480 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325162,22 +324499,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325187,6 +324516,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325201,9 +324538,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1575.599 0.015 +88: Performance: 1642.387 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325227,6 +324564,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325243,8 +324582,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -325266,11 +324603,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.8 +88: Time: 0.001 0.001 96.5 88: (ns/day) (hour/ns) -88: Performance: 1398.863 0.017 +88: Performance: 1592.296 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (894 ms) +88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325281,8 +324620,6 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (897 ms) -88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: @@ -325291,18 +324628,10 @@ 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' +88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: Number of degrees of freedom in T-Coupling group System is 27.00 -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325310,6 +324639,14 @@ 88: 88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325324,9 +324661,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.2 +88: Time: 0.001 0.001 96.9 88: (ns/day) (hour/ns) -88: Performance: 1161.500 0.021 +88: Performance: 1315.523 0.018 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325347,13 +324684,15 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: There were 3 NOTEs 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: @@ -325362,8 +324701,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325378,9 +324715,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1466.110 0.016 +88: Performance: 1544.008 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325403,12 +324740,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325419,6 +324750,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325434,9 +324771,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1586.147 0.015 +88: Performance: 1623.345 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325460,12 +324797,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325476,6 +324807,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325491,9 +324828,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.3 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1548.666 0.015 +88: Performance: 1565.987 0.015 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325523,6 +324860,8 @@ 88: 88: 88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325532,8 +324871,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325548,9 +324885,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.5 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1464.716 0.016 +88: Performance: 1515.894 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325574,6 +324911,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325582,8 +324921,6 @@ 88: 88: There were 3 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -325605,18 +324942,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.4 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1525.655 0.016 +88: Performance: 1527.168 0.016 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (894 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11774 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (892 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11651 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (11778 ms total) +88: [==========] 13 tests from 1 test suite ran. (11660 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 12.09 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 11.85 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -325652,6 +324989,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325660,8 +324999,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325687,18 +325024,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 51%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 26 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 197.9 +89: Time: 0.002 0.001 191.9 89: (ns/day) (hour/ns) -89: Performance: 276.974 0.087 +89: Performance: 1301.076 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325724,14 +325061,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325740,6 +325069,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -325759,9 +325096,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. +89: Average load imbalance: 1.7%. 89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, @@ -325772,14 +325109,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.8 +89: Time: 0.002 0.001 190.6 89: (ns/day) (hour/ns) -89: Performance: 1489.865 0.016 +89: Performance: 1539.571 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325804,22 +325141,14 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -325829,6 +325158,14 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325847,12 +325184,12 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: @@ -325860,12 +325197,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 189.5 89: (ns/day) (hour/ns) -89: Performance: 1729.775 0.014 +89: Performance: 1715.565 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325876,10 +325215,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -325895,12 +325232,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325917,6 +325248,12 @@ 89: 89: There were 5 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -325936,26 +325273,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.1%. +89: Average load imbalance: 1.6%. 89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.4 +89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1725.657 0.014 +89: Performance: 1757.157 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325982,22 +325319,14 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -326007,6 +325336,14 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326025,24 +325362,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. +89: Average load imbalance: 1.1%. 89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.7 +89: Time: 0.002 0.001 188.8 89: (ns/day) (hour/ns) -89: Performance: 1665.475 0.014 +89: Performance: 1714.610 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326054,8 +325393,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -326073,20 +325410,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -326096,6 +325425,14 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326114,9 +325451,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: Average load imbalance: 1.1%. 89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, @@ -326129,12 +325466,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1665.475 0.014 +89: Performance: 1687.603 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1147 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (941 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -326163,21 +325500,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326196,18 +325533,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.2%. +89: The balanceable part of the MD step is 54%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.4 +89: Time: 0.002 0.001 191.3 89: (ns/day) (hour/ns) -89: Performance: 1246.705 0.019 +89: Performance: 1251.009 0.019 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326233,6 +325570,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326241,8 +325580,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -326268,27 +325605,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.002 0.001 189.9 89: (ns/day) (hour/ns) -89: Performance: 1417.369 0.017 +89: Performance: 1509.395 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326313,12 +325650,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326329,6 +325660,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326348,12 +325685,12 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: Average load imbalance: 1.2%. 89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: @@ -326361,14 +325698,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.8 +89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1590.446 0.015 +89: Performance: 1692.936 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326394,6 +325731,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326402,8 +325741,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -326429,26 +325766,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: NOTE: 11 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 185.7 89: (ns/day) (hour/ns) -89: Performance: 1452.285 0.017 +89: Performance: 1589.215 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326475,13 +325812,15 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: There were 4 NOTEs 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: @@ -326490,8 +325829,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326510,18 +325847,24 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: 89: +89: NOTE: 11 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 36 % of the run time was spent communicating energies, +89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.2 +89: Time: 0.002 0.001 189.1 89: (ns/day) (hour/ns) -89: Performance: 1158.551 0.021 +89: Performance: 1602.652 0.015 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: @@ -326535,8 +325878,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -326554,21 +325895,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326587,9 +325928,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.2%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 10 % of the run time was spent in domain decomposition, @@ -326600,14 +325941,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.9 +89: Time: 0.002 0.001 188.8 89: (ns/day) (hour/ns) -89: Performance: 1488.785 0.016 +89: Performance: 1638.456 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (946 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (895 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -326636,21 +325977,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326669,18 +326010,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: 89: +89: NOTE: 10 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 26 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.005 197.7 +89: Time: 0.002 0.001 191.1 89: (ns/day) (hour/ns) -89: Performance: 268.319 0.089 +89: Performance: 1290.447 0.019 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326706,6 +326051,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326714,15 +326067,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326741,13 +326086,13 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: NOTE: 27 % of the run time was spent communicating energies, @@ -326756,12 +326101,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1487.886 0.016 +89: Performance: 1521.886 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326794,14 +326139,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326821,25 +326166,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 28%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, -89: 13 % of the run time was spent in pair search, +89: NOTE: 11 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 23 % of the run time was spent communicating energies, +89: NOTE: 28 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.2 +89: Time: 0.002 0.001 188.9 89: (ns/day) (hour/ns) -89: Performance: 1249.107 0.019 +89: Performance: 1602.235 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326850,10 +326197,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -326867,14 +326212,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326883,6 +326220,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326902,24 +326247,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: NOTE: 33 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.2 +89: Time: 0.002 0.001 188.9 89: (ns/day) (hour/ns) -89: Performance: 1565.788 0.015 +89: Performance: 1540.534 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326931,8 +326278,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -326956,14 +326301,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326983,26 +326328,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 10 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 +89: Time: 0.002 0.001 188.3 89: (ns/day) (hour/ns) -89: Performance: 1577.011 0.015 +89: Performance: 1612.088 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327029,6 +326374,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327037,15 +326390,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327064,8 +326409,8 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: @@ -327077,14 +326422,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.9 +89: Time: 0.002 0.001 188.6 89: (ns/day) (hour/ns) -89: Performance: 1526.222 0.016 +89: Performance: 1571.981 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1051 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (895 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327106,6 +326451,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327114,15 +326467,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327145,7 +326490,7 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 191.0 89: (ns/day) (hour/ns) -89: Performance: 1348.051 0.018 +89: Performance: 1403.484 0.017 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327199,18 +326544,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.1 +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1569.178 0.015 +89: Performance: 1517.575 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327230,12 +326575,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327246,6 +326585,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327271,18 +326616,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 34 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.005 0.003 195.8 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 558.961 0.043 +89: Performance: 1783.870 0.013 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327317,8 +326662,6 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327328,6 +326671,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327344,11 +326689,16 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 5 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.2 +89: Time: 0.002 0.001 188.7 89: (ns/day) (hour/ns) -89: Performance: 1279.592 0.019 +89: Performance: 1791.912 0.013 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327361,8 +326711,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -327375,20 +326723,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327398,6 +326738,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327414,13 +326762,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.3 +89: Time: 0.002 0.001 187.9 89: (ns/day) (hour/ns) -89: Performance: 1651.412 0.015 +89: Performance: 1767.492 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: @@ -327434,8 +326784,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -327448,20 +326796,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327471,6 +326811,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327487,15 +326835,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 5 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.1 +89: Time: 0.002 0.001 188.9 89: (ns/day) (hour/ns) -89: Performance: 1298.060 0.018 +89: Performance: 1682.303 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (973 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (901 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327519,21 +326870,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327550,13 +326901,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.6 +89: Time: 0.002 0.001 190.3 89: (ns/day) (hour/ns) -89: Performance: 1321.590 0.018 +89: Performance: 1352.342 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327579,21 +326930,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327610,16 +326961,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.2 +89: Time: 0.002 0.001 188.9 89: (ns/day) (hour/ns) -89: Performance: 1545.170 0.016 +89: Performance: 1462.976 0.016 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327629,10 +326982,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -327649,14 +327000,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327674,18 +327025,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.2 +89: Time: 0.002 0.001 187.5 89: (ns/day) (hour/ns) -89: Performance: 1689.454 0.014 +89: Performance: 1740.527 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327708,21 +327059,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327743,13 +327094,13 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.4 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1617.591 0.015 +89: Performance: 1556.295 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327779,14 +327130,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327808,10 +327159,12 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 120.0 +89: Time: 0.002 0.001 188.4 89: (ns/day) (hour/ns) -89: Performance: 1061.531 0.023 +89: Performance: 1619.930 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327824,8 +327177,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -327838,21 +327189,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327869,18 +327220,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 187.7 +89: Time: 0.002 0.001 188.1 89: (ns/day) (hour/ns) -89: Performance: 1642.825 0.015 +89: Performance: 1656.964 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (929 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (896 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -327904,21 +327255,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327935,13 +327286,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.6 +89: Time: 0.002 0.001 190.7 89: (ns/day) (hour/ns) -89: Performance: 1365.229 0.018 +89: Performance: 1360.405 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327964,21 +327315,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327995,18 +327346,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.4 +89: Time: 0.002 0.001 188.2 89: (ns/day) (hour/ns) -89: Performance: 1515.521 0.016 +89: Performance: 1591.062 0.015 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328028,21 +327379,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328059,18 +327410,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.5 +89: Time: 0.002 0.001 187.5 89: (ns/day) (hour/ns) -89: Performance: 1673.847 0.014 +89: Performance: 1707.245 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328093,21 +327444,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328124,17 +327475,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.2 +89: Time: 0.002 0.001 187.3 89: (ns/day) (hour/ns) -89: Performance: 1613.143 0.015 +89: Performance: 1635.411 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328164,14 +327515,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328189,17 +327540,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.1 +89: Time: 0.002 0.001 187.9 89: (ns/day) (hour/ns) -89: Performance: 1574.593 0.015 +89: Performance: 1672.484 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328223,21 +327574,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328254,19 +327605,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 88 % of the run time was spent in domain decomposition, -89: 0 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) +89: NOTE: 7 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.6 +89: Time: 0.002 0.001 187.4 89: (ns/day) (hour/ns) -89: Performance: 160.572 0.149 +89: Performance: 1671.576 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (949 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (893 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328290,21 +327640,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328325,9 +327675,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.8 +89: Time: 0.002 0.001 192.1 89: (ns/day) (hour/ns) -89: Performance: 1330.151 0.018 +89: Performance: 1368.109 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328350,21 +327700,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328381,18 +327731,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.6 +89: Time: 0.002 0.001 191.1 89: (ns/day) (hour/ns) -89: Performance: 1498.017 0.016 +89: Performance: 1492.573 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328412,6 +327762,8 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328428,8 +327780,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328453,18 +327803,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 5 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.002 0.001 189.7 89: (ns/day) (hour/ns) -89: Performance: 1787.493 0.013 +89: Performance: 1774.876 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328487,20 +327834,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328510,6 +327849,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328527,13 +327874,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 189.6 89: (ns/day) (hour/ns) -89: Performance: 1771.304 0.014 +89: Performance: 1661.209 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328557,20 +327904,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328580,6 +327919,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328597,13 +327944,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 189.7 89: (ns/day) (hour/ns) -89: Performance: 1725.898 0.014 +89: Performance: 1706.063 0.014 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328627,20 +327974,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328650,6 +327989,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328669,12 +328016,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1701.351 0.014 +89: Performance: 1645.238 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (948 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (893 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -328698,21 +328045,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328733,9 +328080,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.9 +89: Time: 0.002 0.001 191.8 89: (ns/day) (hour/ns) -89: Performance: 1352.936 0.018 +89: Performance: 1328.430 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328758,21 +328105,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328795,12 +328142,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 190.8 89: (ns/day) (hour/ns) -89: Performance: 1547.693 0.016 +89: Performance: 1510.690 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328822,21 +328169,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328853,18 +328200,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.6 +89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 1692.006 0.014 +89: Performance: 1621.209 0.015 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328885,6 +328232,8 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328893,8 +328242,6 @@ 89: 89: There were 3 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328918,17 +328265,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 190.2 89: (ns/day) (hour/ns) -89: Performance: 1611.877 0.015 +89: Performance: 1485.913 0.016 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328950,6 +328297,8 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328958,8 +328307,6 @@ 89: 89: There were 3 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328983,17 +328330,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.1 +89: Time: 0.002 0.001 189.3 89: (ns/day) (hour/ns) -89: Performance: 1609.981 0.015 +89: Performance: 1602.652 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329015,14 +328362,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329032,6 +328371,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329048,18 +328395,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.9 +89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 1611.877 0.015 +89: Performance: 1561.621 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1163 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (895 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329083,14 +328430,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329098,6 +328437,14 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329118,9 +328465,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.2 +89: Time: 0.002 0.001 191.5 89: (ns/day) (hour/ns) -89: Performance: 1345.402 0.018 +89: Performance: 1301.901 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329141,13 +328488,15 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: There were 3 NOTEs 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: @@ -329156,8 +328505,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329174,13 +328521,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 7 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.7 +89: Time: 0.002 0.001 190.7 89: (ns/day) (hour/ns) -89: Performance: 162.630 0.148 +89: Performance: 1514.590 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329190,10 +328542,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -329202,6 +328552,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329210,15 +328568,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329239,14 +328589,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.4 +89: Time: 0.002 0.001 189.8 89: (ns/day) (hour/ns) -89: Performance: 1705.827 0.014 +89: Performance: 1670.443 0.014 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329269,21 +328619,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329300,17 +328650,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 189.8 89: (ns/day) (hour/ns) -89: Performance: 1630.434 0.015 +89: Performance: 1610.192 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329334,12 +328684,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329348,6 +328692,12 @@ 89: 89: There were 3 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329365,17 +328715,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 189.9 89: (ns/day) (hour/ns) -89: Performance: 1609.981 0.015 +89: Performance: 1545.752 0.016 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329397,6 +328747,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329406,14 +328764,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329430,18 +328780,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 189.8 89: (ns/day) (hour/ns) -89: Performance: 1599.116 0.015 +89: Performance: 1593.120 0.015 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1620 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (891 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -329468,12 +328818,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -329484,6 +328828,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329502,24 +328852,19 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 53.9%. -89: The balanceable part of the MD step is 18%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 9.9%. -89: -89: NOTE: 9.9 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: You can consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: 89: -89: NOTE: 10 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 197.3 +89: Time: 0.003 0.002 188.3 89: (ns/day) (hour/ns) -89: Performance: 209.537 0.115 +89: Performance: 912.140 0.026 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329559,9 +328904,9 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329580,23 +328925,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 60%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: NOTE: 9 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 188.9 +89: Time: 0.003 0.001 187.1 89: (ns/day) (hour/ns) -89: Performance: 1050.668 0.023 +89: Performance: 1055.348 0.023 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329629,14 +328974,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -329673,12 +329018,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 171.6 +89: Time: 0.002 0.001 186.3 89: (ns/day) (hour/ns) -89: Performance: 983.728 0.024 +89: Performance: 1170.103 0.021 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329689,10 +329036,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -329706,22 +329051,12 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -329731,6 +329066,16 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329749,19 +329094,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.9 +89: Time: 0.002 0.001 185.2 89: (ns/day) (hour/ns) -89: Performance: 1077.498 0.022 +89: Performance: 1116.758 0.021 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329831,18 +329176,17 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.1%. -89: The balanceable part of the MD step is 3%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.0%. -89: +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: -89: NOTE: 41 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 197.0 +89: Time: 0.002 0.001 185.1 89: (ns/day) (hour/ns) -89: Performance: 218.410 0.110 +89: Performance: 1135.384 0.021 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: @@ -329856,8 +329200,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -329873,22 +329215,14 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -329898,6 +329232,14 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329916,20 +329258,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. +89: Average load imbalance: 1.5%. 89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 186.9 +89: Time: 0.002 0.001 185.1 89: (ns/day) (hour/ns) -89: Performance: 1143.922 0.021 +89: Performance: 1115.847 0.022 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1256 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (891 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -329956,6 +329298,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329964,8 +329308,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -329991,18 +329333,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 60%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.3%. +89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 189.6 +89: Time: 0.003 0.002 186.1 89: (ns/day) (hour/ns) -89: Performance: 932.999 0.026 +89: Performance: 855.519 0.028 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330030,21 +329372,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330063,21 +329405,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.2%. -89: The balanceable part of the MD step is 58%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.1%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 9 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 188.7 +89: Time: 0.003 0.002 187.2 89: (ns/day) (hour/ns) -89: Performance: 1007.374 0.024 +89: Performance: 954.095 0.025 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330087,10 +329431,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -330112,14 +329454,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330139,23 +329481,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 55%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 188.2 +89: Time: 0.003 0.001 187.1 89: (ns/day) (hour/ns) -89: Performance: 1098.733 0.022 +89: Performance: 1044.168 0.023 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330181,14 +329523,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330198,6 +329532,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330216,22 +329558,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 187.5 +89: Time: 0.003 0.001 185.9 89: (ns/day) (hour/ns) -89: Performance: 1013.006 0.024 +89: Performance: 1022.081 0.023 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330260,21 +329602,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330294,7 +329636,7 @@ 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 54%, load imbalance is computed from this. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: @@ -330302,13 +329644,13 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 187.1 +89: Time: 0.003 0.001 185.8 89: (ns/day) (hour/ns) -89: Performance: 987.829 0.024 +89: Performance: 1025.398 0.023 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330337,21 +329679,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330370,23 +329712,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.6%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: -89: NOTE: 19 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 188.8 +89: Time: 0.003 0.001 186.2 89: (ns/day) (hour/ns) -89: Performance: 838.918 0.029 +89: Performance: 985.695 0.024 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (990 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (893 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330408,14 +329750,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330425,6 +329759,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330445,9 +329787,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 187.6 +89: Time: 0.003 0.002 185.5 89: (ns/day) (hour/ns) -89: Performance: 925.500 0.026 +89: Performance: 946.255 0.025 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330476,14 +329818,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330501,16 +329843,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 161.9 +89: Time: 0.003 0.002 184.8 89: (ns/day) (hour/ns) -89: Performance: 731.619 0.033 +89: Performance: 975.009 0.025 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330520,10 +329864,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -330532,6 +329874,8 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330548,8 +329892,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -330573,19 +329915,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 44 % of the run time was spent in domain decomposition, -89: 1 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) +89: NOTE: 6 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.004 0.002 191.3 +89: Time: 0.002 0.001 183.8 89: (ns/day) (hour/ns) -89: Performance: 648.279 0.037 +89: Performance: 1142.755 0.021 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330608,20 +329949,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -330631,6 +329964,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330647,11 +329988,16 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 5 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.004 0.003 141.4 +89: Time: 0.003 0.001 183.7 89: (ns/day) (hour/ns) -89: Performance: 555.559 0.043 +89: Performance: 1034.872 0.023 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330664,8 +330010,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -330678,29 +330022,29 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). -89: Other settings require a global communication frequency of 2. +89: gs require a global communication frequency of 2. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 2. 89: 89: 89: There were 4 NOTEs +89: Other settin +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330717,17 +330061,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 184.9 +89: Time: 0.002 0.001 183.1 89: (ns/day) (hour/ns) -89: Performance: 1128.521 0.021 +89: Performance: 1089.888 0.022 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330757,14 +330101,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -330789,18 +330133,20 @@ 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.2 +89: Time: 0.002 0.001 183.3 89: (ns/day) (hour/ns) -89: Performance: 1110.117 0.022 +89: Performance: 1105.535 0.022 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (901 ms) +89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330811,8 +330157,6 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (939 ms) -89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -330825,21 +330169,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330856,10 +330200,13 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 7 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.005 0.003 190.3 +89: Time: 0.003 0.002 185.7 89: (ns/day) (hour/ns) -89: Performance: 568.661 0.042 +89: Performance: 896.412 0.027 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330888,14 +330235,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330913,18 +330260,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.8 +89: Time: 0.003 0.001 182.2 89: (ns/day) (hour/ns) -89: Performance: 1035.046 0.023 +89: Performance: 983.728 0.024 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330946,21 +330293,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330977,18 +330324,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 186.5 +89: Time: 0.003 0.001 184.2 89: (ns/day) (hour/ns) -89: Performance: 1137.585 0.021 +89: Performance: 1075.335 0.022 +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331011,21 +330358,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331042,17 +330389,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.8 +89: Time: 0.003 0.001 184.6 89: (ns/day) (hour/ns) -89: Performance: 1071.408 0.022 +89: Performance: 1011.758 0.024 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331076,21 +330423,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331107,17 +330454,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.8 +89: Time: 0.003 0.001 184.3 89: (ns/day) (hour/ns) -89: Performance: 1081.565 0.022 +89: Performance: 1015.343 0.024 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331147,14 +330494,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331176,20 +330523,20 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.0 +89: Time: 0.003 0.001 183.4 89: (ns/day) (hour/ns) -89: Performance: 1070.291 0.022 +89: Performance: 1009.106 0.024 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (908 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (13830 ms total) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (891 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11683 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (13841 ms total) +89: [==========] 13 tests from 1 test suite ran. (11693 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 14.62 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 11.88 sec test 90 Start 90: MdrunFEPTests @@ -331256,9 +330603,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.064 0.032 199.7 +90: Time: 0.012 0.006 198.1 90: (ns/day) (hour/ns) -90: Performance: 46.014 0.522 +90: Performance: 252.008 0.095 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -331278,10 +330625,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.056 0.028 199.3 +90: Time: 0.006 0.003 193.2 90: (ns/day) (hour/ns) -90: Performance: 27.648 0.868 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (130 ms) +90: Performance: 258.356 0.093 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (45 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -331339,11 +330686,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.080 0.040 199.8 +90: Time: 0.003 0.002 195.3 90: (ns/day) (hour/ns) -90: Performance: 4.310 5.568 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (83 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (213 ms total) +90: Performance: 99.763 0.241 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (19 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (64 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -331390,7 +330737,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1867492995 +90: Setting the LD random seed to -335892515 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331431,12 +330778,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.850 0.425 200.0 +90: Time: 0.093 0.046 199.8 90: (ns/day) (hour/ns) -90: Performance: 4.266 5.625 +90: Performance: 39.126 0.613 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (13334 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9772 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -331481,7 +330828,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -596132116 +90: Setting the LD random seed to -8950053 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331522,11 +330869,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.859 0.430 200.0 +90: Time: 0.090 0.045 199.7 90: (ns/day) (hour/ns) -90: Performance: 4.224 5.682 +90: Performance: 40.226 0.597 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (522 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (119 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -331579,7 +330926,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -136761899 +90: Setting the LD random seed to -339874049 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331620,11 +330967,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.657 0.329 200.0 +90: Time: 0.067 0.034 199.7 90: (ns/day) (hour/ns) -90: Performance: 5.520 4.348 +90: Performance: 53.895 0.445 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (420 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -331663,7 +331010,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -709966881 +90: Setting the LD random seed to -1158279585 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -331749,11 +331096,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.677 0.339 200.0 +90: Time: 0.086 0.043 199.6 90: (ns/day) (hour/ns) -90: Performance: 5.356 4.481 +90: Performance: 42.082 0.570 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (14264 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12192 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -331792,7 +331139,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -570429715 +90: Setting the LD random seed to -1668157473 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -331882,11 +331229,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.676 0.338 200.0 +90: Time: 0.080 0.040 199.7 90: (ns/day) (hour/ns) -90: Performance: 5.369 4.470 +90: Performance: 45.113 0.532 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (389 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (63 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -331936,7 +331283,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -687882241 +90: Setting the LD random seed to -338288705 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331977,11 +331324,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 4.286 2.143 200.0 +90: Time: 0.277 0.139 199.9 90: (ns/day) (hour/ns) -90: Performance: 4.072 5.895 +90: Performance: 62.873 0.382 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2225 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (221 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -332081,7 +331428,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -285311501 +90: Setting the LD random seed to 1878703849 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332120,11 +331467,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 1.071 0.536 200.0 +90: Time: 0.129 0.064 199.8 90: (ns/day) (hour/ns) -90: Performance: 3.387 7.085 +90: Performance: 28.197 0.851 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (631 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (138 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -332230,7 +331577,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 494648191 +90: Setting the LD random seed to 2111691707 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332269,11 +331616,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 1.088 0.544 200.0 +90: Time: 0.112 0.056 199.8 90: (ns/day) (hour/ns) -90: Performance: 3.335 7.196 +90: Performance: 32.238 0.744 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (639 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (131 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -332313,7 +331660,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1434455301 +90: Setting the LD random seed to -9442497 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332352,11 +331699,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.463 0.232 199.9 +90: Time: 0.038 0.019 199.4 90: (ns/day) (hour/ns) -90: Performance: 7.836 3.063 +90: Performance: 95.803 0.251 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (318 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (90 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -332394,11 +331741,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.532 0.266 199.9 +90: Time: 0.037 0.018 199.3 90: (ns/day) (hour/ns) -90: Performance: 6.816 3.521 +90: Performance: 98.603 0.243 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1589641144 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -306925841 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332433,7 +331780,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.90 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (352 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -332481,7 +331828,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -970981637 +90: Setting the LD random seed to 1996222399 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332520,11 +331867,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.861 0.430 200.0 +90: Time: 0.064 0.032 199.7 90: (ns/day) (hour/ns) -90: Performance: 4.216 5.693 +90: Performance: 56.414 0.425 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (513 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (104 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -332572,7 +331919,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -545294339 +90: Setting the LD random seed to 1970896893 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332611,17 +331958,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.578 0.289 200.0 +90: Time: 0.042 0.021 199.4 90: (ns/day) (hour/ns) -90: Performance: 6.274 3.825 +90: Performance: 86.489 0.277 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (367 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (33980 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (92 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23124 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (34205 ms total) +90: [==========] 14 tests from 2 test suites ran. (23199 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 34.42 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 23.29 sec test 91 Start 91: MdrunPullTests @@ -332679,15 +332026,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 13 % of the run time was spent in pair search, +91: NOTE: 14 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.366 0.683 200.0 +91: Time: 0.047 0.023 199.2 91: (ns/day) (hour/ns) -91: Performance: 2.656 9.037 +91: Performance: 77.255 0.311 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1052 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (207 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332736,15 +332083,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, +91: NOTE: 18 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.185 0.093 199.9 +91: Time: 0.036 0.018 199.5 91: (ns/day) (hour/ns) -91: Performance: 19.583 1.226 +91: Performance: 100.230 0.239 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (246 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (204 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332796,15 +332143,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, +91: NOTE: 15 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.185 0.093 199.9 +91: Time: 0.043 0.022 199.1 91: (ns/day) (hour/ns) -91: Performance: 19.556 1.227 +91: Performance: 83.681 0.287 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (247 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (170 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332855,21 +332202,21 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, +91: NOTE: 17 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.185 0.093 199.8 +91: Time: 0.038 0.019 199.4 91: (ns/day) (hour/ns) -91: Performance: 19.561 1.227 +91: Performance: 95.372 0.252 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (247 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (1794 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (213 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (797 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (1797 ms total) +91: [==========] 4 tests from 1 test suite ran. (803 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 2.01 sec +91/96 Test #91: MdrunPullTests ............................... Passed 0.90 sec test 92 Start 92: MdrunRotationTests @@ -332912,7 +332259,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1107497569 +92: Setting the LD random seed to -172532130 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332930,17 +332277,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 20 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.119 0.059 199.8 +92: Time: 0.004 0.002 195.8 92: (ns/day) (hour/ns) -92: Performance: 75.621 0.317 +92: Performance: 2255.436 0.011 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (74 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (9 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332973,7 +332317,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -303361 +92: Setting the LD random seed to -33638931 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332991,17 +332335,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.123 0.062 199.8 +92: Time: 0.002 0.001 192.1 92: (ns/day) (hour/ns) -92: Performance: 72.884 0.329 +92: Performance: 4921.434 0.005 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (69 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (6 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333034,7 +332375,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1090658337 +92: Setting the LD random seed to -1242679945 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333052,17 +332393,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.179 0.090 199.9 +92: Time: 0.002 0.001 192.0 92: (ns/day) (hour/ns) -92: Performance: 50.110 0.479 +92: Performance: 4749.035 0.005 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (98 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333095,7 +332433,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -673259543 +92: Setting the LD random seed to -84556373 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333113,17 +332451,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.181 0.091 199.9 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 49.633 0.484 +92: Performance: 4764.645 0.005 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (99 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333156,7 +332491,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -169903106 +92: Setting the LD random seed to 962590269 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333174,17 +332509,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.181 0.091 199.9 +92: Time: 0.002 0.001 192.1 92: (ns/day) (hour/ns) -92: Performance: 49.572 0.484 +92: Performance: 5068.362 0.005 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (100 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333217,7 +332549,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1208035733 +92: Setting the LD random seed to -10879537 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333235,17 +332567,17 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, +92: NOTE: 10 % of the run time was spent in pair search, 92: you might want to increase nstlist (this has no effect on accuracy) 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.180 0.090 199.9 +92: Time: 0.002 0.001 192.3 92: (ns/day) (hour/ns) -92: Performance: 49.753 0.482 +92: Performance: 5094.396 0.005 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (100 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333278,7 +332610,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -289409053 +92: Setting the LD random seed to 2145254902 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333296,17 +332628,17 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, +92: NOTE: 10 % of the run time was spent in pair search, 92: you might want to increase nstlist (this has no effect on accuracy) 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.181 0.091 199.9 +92: Time: 0.002 0.001 192.8 92: (ns/day) (hour/ns) -92: Performance: 49.624 0.484 +92: Performance: 5384.048 0.004 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (100 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333339,7 +332671,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 2003894239 +92: Setting the LD random seed to -289857745 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333357,17 +332689,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 20 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.113 0.056 199.8 +92: Time: 0.003 0.001 195.0 92: (ns/day) (hour/ns) -92: Performance: 79.565 0.302 +92: Performance: 3300.205 0.007 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (66 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333400,7 +332729,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -4260883 +92: Setting the LD random seed to -151803654 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333418,17 +332747,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.181 0.091 199.9 +92: Time: 0.003 0.002 196.0 92: (ns/day) (hour/ns) -92: Performance: 49.624 0.484 +92: Performance: 2517.591 0.010 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (99 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333461,7 +332787,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 1065286845 +92: Setting the LD random seed to 1878391215 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333480,13 +332806,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.007 0.004 196.8 +92: Time: 0.004 0.002 196.5 92: (ns/day) (hour/ns) -92: Performance: 1237.712 0.019 +92: Performance: 2197.571 0.011 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (9 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333519,7 +332845,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -117703173 +92: Setting the LD random seed to -10498081 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333537,17 +332863,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.183 0.092 199.9 +92: Time: 0.003 0.002 195.8 92: (ns/day) (hour/ns) -92: Performance: 48.998 0.490 +92: Performance: 2776.919 0.009 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (101 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333580,7 +332903,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -622956625 +92: Setting the LD random seed to -67208193 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333598,23 +332921,20 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 20 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.058 0.029 199.7 +92: Time: 0.003 0.002 196.3 92: (ns/day) (hour/ns) -92: Performance: 155.525 0.154 +92: Performance: 2585.643 0.009 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (39 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (961 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (89 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (965 ms total) +92: [==========] 12 tests from 1 test suite ran. (93 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 1.12 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 0.18 sec test 93 Start 93: MdrunSimulatorComparison @@ -333627,7 +332947,7 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.08 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.09 sec test 94 Start 94: MdrunVirtualSiteTests @@ -333639,19 +332959,10 @@ 94: [----------] 1 test from VirtualSiteVelocityTest 94: [ RUN ] VirtualSiteVelocityTest.ReferenceIsCorrect 94: [ OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms) -94: [----------] 1 test from VirtualSiteVelocityTest (11 ms total) +94: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) 94: 94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333662,6 +332973,13 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -333677,6 +332995,8 @@ 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333697,28 +333017,30 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 7.6%. -94: The balanceable part of the MD step is 36%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.7%. +94: Average load imbalance: 7.9%. +94: The balanceable part of the MD step is 39%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.1%. 94: 94: -94: NOTE: 39 % of the run time was spent communicating energies, +94: NOTE: 38 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.002 194.3 +94: Time: 0.006 0.003 194.6 94: (ns/day) (hour/ns) -94: Performance: 442.386 0.054 +94: Performance: 237.286 0.101 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: trr version: GMX_trn_file (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... 94: trr version: GMX_trn_file (single precision) +94: trr version: GMX_trn_file (single precision) +94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (16 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333729,6 +333051,13 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -333743,6 +333072,8 @@ 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333763,38 +333094,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 7.8%. -94: The balanceable part of the MD step is 36%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.8%. +94: Average load imbalance: 1.9%. +94: The balanceable part of the MD step is 44%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 0.8%. 94: 94: -94: NOTE: 28 % of the run time was spent communicating energies, +94: NOTE: 31 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.6 +94: Time: 0.004 0.002 191.6 94: (ns/day) (hour/ns) -94: Performance: 925.377 0.026 +94: Performance: 400.502 0.060 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: -94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (6 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -333806,6 +333126,13 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -333819,17 +333146,10 @@ 94: You might want to consider using PME electrostatics. 94: 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: -94: Cleaning up constraints and constant bonded interactions with virtual sites +94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data -94: -94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333850,27 +333170,33 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 7.4%. -94: The balanceable part of the MD step is 37%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.7%. +94: Average load imbalance: 3.8%. +94: The balanceable part of the MD step is 39%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.5%. 94: 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 11 % of the run time was spent in domain decomposition, +94: 4 % of the run time was spent in pair search, +94: you might want to increase nstlist (this has no effect on accuracy) +94: +94: NOTE: 27 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.5 +94: Time: 0.002 0.001 189.1 94: (ns/day) (hour/ns) -94: Performance: 856.709 0.028 +94: Performance: 605.381 0.040 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (9 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -333880,24 +333206,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Number of degrees of freedom in T-Coupling group System is 45.00 -94: -94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: -94: There are 6 non-linear virtual site constructions. Their contribution to -94: the energy error is approximated. In most cases this does not affect the -94: error significantly. -94: -94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: -94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -333915,6 +333223,22 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Number of degrees of freedom in T-Coupling group System is 45.00 +94: +94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: +94: There are 6 non-linear virtual site constructions. Their contribution to +94: the energy error is approximated. In most cases this does not affect the +94: error significantly. +94: +94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: +94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333932,16 +333256,23 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 22 % of the run time was spent communicating energies, +94: NOTE: 28 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 120.3 +94: Time: 0.002 0.001 188.5 94: (ns/day) (hour/ns) -94: Performance: 581.060 0.041 +94: Performance: 706.027 0.034 +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading virtual site types... +94: Reading virtual site types... +94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (14 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333952,20 +333283,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Number of degrees of freedom in T-Coupling group System is 45.00 -94: -94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: -94: There are 6 non-linear virtual site constructions. Their contribution to -94: the energy error is approximated. In most cases this does not affect the -94: error significantly. -94: -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (10 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -333973,14 +333290,15 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: +94: There are 6 non-linear virtual site constructions. Their contribution to +94: the energy error is approximated. In most cases this does not affect the +94: error significantly. 94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -333988,9 +333306,15 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334008,21 +333332,25 @@ 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 187.3 +94: Time: 0.002 0.001 187.8 94: (ns/day) (hour/ns) -94: Performance: 923.935 0.026 +94: Performance: 789.612 0.030 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading virtual site types... +94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (12 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334032,8 +333360,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334047,27 +333384,6 @@ 94: 94: 94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 -94: -94: Update groups can not be used for this system because an incompatible virtual site type is used -94: -94: Using 2 MPI processes -94: Using 1 OpenMP thread per MPI process -94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -334076,6 +333392,14 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 +94: +94: Update groups can not be used for this system because an incompatible virtual site type is used +94: +94: Using 2 MPI processes +94: Using 1 OpenMP thread per MPI process +94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. @@ -334086,22 +333410,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 32 % of the run time was spent communicating energies, +94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 187.5 +94: Time: 0.002 0.001 187.8 94: (ns/day) (hour/ns) -94: Performance: 954.629 0.025 +94: Performance: 863.971 0.028 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (10 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -334118,8 +333442,17 @@ 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334127,23 +333460,13 @@ 94: 94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 5 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: +94: You are using a plain Coulomb cut-off, which might produce 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -334151,6 +333474,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334168,21 +333492,21 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 21 % of the run time was spent communicating energies, +94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 191.9 +94: Time: 0.002 0.001 184.9 94: (ns/day) (hour/ns) -94: Performance: 604.092 0.040 -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Performance: 801.251 0.030 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: ectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: +94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: @@ -334217,21 +333541,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 5 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334250,22 +333574,24 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 18 % of the run time was spent communicating energies, +94: NOTE: 31 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.002 192.7 +94: Time: 0.002 0.001 187.7 94: (ns/day) (hour/ns) -94: Performance: 508.813 0.047 +94: Performance: 884.592 0.027 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (10 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334280,8 +333606,6 @@ 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (12 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334299,21 +333623,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 5 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334336,18 +333660,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 187.4 +94: Time: 0.002 0.001 187.5 94: (ns/day) (hour/ns) -94: Performance: 971.405 0.025 +94: Performance: 917.180 0.026 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (12 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -334359,6 +333683,13 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -334373,6 +333704,8 @@ 94: 94: 94: +94: This run will generate roughly 0 Mb of data +94: 94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334388,36 +333721,38 @@ 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 6.3%. -94: The balanceable part of the MD step is 39%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.4%. +94: Average load imbalance: 8.1%. +94: The balanceable part of the MD step is 38%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.1%. 94: 94: -94: NOTE: 40 % of the run time was spent communicating energies, +94: NOTE: 10 % of the run time was spent in domain decomposition, +94: 4 % of the run time was spent in pair search, +94: you might want to increase nstlist (this has no effect on accuracy) +94: +94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.004 0.002 194.5 +94: Time: 0.002 0.001 190.0 94: (ns/day) (hour/ns) -94: Performance: 428.270 0.056 +94: Performance: 870.892 0.028 +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading virtual site types... +94: Reading virtual site types... +94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (6 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334428,13 +333763,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334479,7 +333807,7 @@ 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. 94: Average load imbalance: 6.3%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. +94: The balanceable part of the MD step is 42%, load imbalance is computed from this. 94: Part of the total run time spent waiting due to load imbalance: 2.6%. 94: 94: @@ -334489,14 +333817,20 @@ 94: Core t (s) Wall t (s) (%) 94: Time: 0.002 0.001 189.7 94: (ns/day) (hour/ns) -94: Performance: 874.512 0.027 +94: Performance: 831.589 0.029 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading virtual site types... +94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (5 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334506,12 +333840,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (7 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334521,6 +333849,8 @@ 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334534,9 +333864,6 @@ 94: 94: 94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -334545,6 +333872,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334562,22 +333890,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 38 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.4 +94: Time: 0.002 0.001 190.2 94: (ns/day) (hour/ns) -94: Performance: 956.028 0.025 +94: Performance: 805.306 0.030 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (10 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -334589,8 +333917,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334604,15 +333941,6 @@ 94: 94: 94: There were 4 NOTEs -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -334639,22 +333967,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 32 % of the run time was spent communicating energies, +94: NOTE: 31 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.3 +94: Time: 0.002 0.001 187.2 94: (ns/day) (hour/ns) -94: Performance: 922.889 0.026 +94: Performance: 867.764 0.028 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (11 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -334668,8 +333996,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334683,16 +334020,6 @@ 94: 94: 94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -334701,6 +334028,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334722,18 +334050,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.7 +94: Time: 0.002 0.001 189.6 94: (ns/day) (hour/ns) -94: Performance: 856.709 0.028 +94: Performance: 887.480 0.027 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (11 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -334745,8 +334073,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334760,16 +334097,6 @@ 94: 94: 94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -334778,6 +334105,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334795,20 +334123,25 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.3 +94: Time: 0.002 0.001 188.4 94: (ns/day) (hour/ns) -94: Performance: 898.359 0.027 +94: Performance: 833.288 0.029 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: +94: Reading virtual site types... +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (9 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334819,11 +334152,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334841,21 +334169,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334874,21 +334202,24 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 189.7 +94: Time: 0.002 0.001 189.4 94: (ns/day) (hour/ns) -94: Performance: 994.812 0.024 +94: Performance: 972.128 0.025 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading virtual site types... +94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (8 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334898,8 +334229,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334913,18 +334253,6 @@ 94: 94: 94: There were 4 NOTEs -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -334955,16 +334283,20 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.4 +94: Time: 0.002 0.001 188.8 94: (ns/day) (hour/ns) -94: Performance: 959.403 0.025 +94: Performance: 964.653 0.025 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (8 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334974,8 +334306,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -334987,19 +334328,8 @@ 94: You might want to consider using PME electrostatics. 94: 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (9 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites 94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: There were 4 NOTEs 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -335008,8 +334338,6 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: -94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -335028,22 +334356,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 31 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) 94: Time: 0.002 0.001 188.6 94: (ns/day) (hour/ns) -94: Performance: 908.114 0.026 +94: Performance: 943.718 0.025 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (10 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -335067,8 +334395,15 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -335081,16 +334416,6 @@ 94: 94: 94: -94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -335098,6 +334423,9 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335119,17 +334447,19 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.4 +94: Time: 0.001 0.001 189.1 94: (ns/day) (hour/ns) -94: Performance: 938.423 0.026 +94: Performance: 985.047 0.024 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: +94: 94: Reading virtual site types... 94: Reading virtual site types... -94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (11 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -335140,8 +334470,15 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -335149,23 +334486,13 @@ 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: e artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (13 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: +94: You are using a plain Coulomb cut-off, which might produc 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -335173,6 +334500,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335194,16 +334522,20 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 188.4 +94: Time: 0.002 0.001 188.6 94: (ns/day) (hour/ns) -94: Performance: 988.630 0.024 +94: Performance: 961.808 0.025 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (11 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -335213,8 +334545,15 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -335227,20 +334566,6 @@ 94: 94: 94: -94: There were 4 NOTEs -94: -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (12 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -335248,6 +334573,9 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335265,22 +334593,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 55 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.001 193.3 +94: Time: 0.002 0.001 188.8 94: (ns/day) (hour/ns) -94: Performance: 564.369 0.043 +94: Performance: 949.488 0.025 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (12 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -335293,12 +334621,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (230 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (216 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (301 ms total) +94: [==========] 37 tests from 2 test suites ran. (228 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.48 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.43 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -335317,7 +334645,7 @@ 95: [----------] Global test environment tear-down 95: [==========] 1 test from 1 test suite ran. (0 ms total) 95: [ PASSED ] 1 test. -95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.06 sec +95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.07 sec test 96 Start 96: EnsembleBoundingPotentialPlugin.ForceCalc @@ -335336,20 +334664,20 @@ 96: [----------] Global test environment tear-down 96: [==========] 1 test from 1 test suite ran. (0 ms total) 96: [ PASSED ] 1 test. -96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.08 sec +96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.07 sec 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 1264.56 sec*proc (92 tests) -IntegrationTest = 1178.16 sec*proc (31 tests) -MpiTest = 931.82 sec*proc (23 tests) -QuickGpuTest = 135.36 sec*proc (23 tests) -SlowGpuTest = 1066.59 sec*proc (14 tests) -SlowTest = 64.98 sec*proc (14 tests) -UnitTest = 21.42 sec*proc (47 tests) +GTest = 842.68 sec*proc (92 tests) +IntegrationTest = 783.07 sec*proc (31 tests) +MpiTest = 648.31 sec*proc (23 tests) +QuickGpuTest = 79.10 sec*proc (23 tests) +SlowGpuTest = 736.55 sec*proc (14 tests) +SlowTest = 51.45 sec*proc (14 tests) +UnitTest = 8.16 sec*proc (47 tests) -Total Test time (real) = 489.68 sec +Total Test time (real) = 319.85 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -335584,8 +334912,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (59.7s) --- Generating done (0.9s) +-- Configuring done (32.3s) +-- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/documentation /usr/bin/make -j12 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -335600,357 +334928,262 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png -cd 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 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/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/compress.c +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/dih.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/crc32.c +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/drift-all.pdf -antialias 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/deflate.c +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 7%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp +[ 0%] Built target internal_rpc_xdr /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -[ 8%] Built target tng_io_zlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.1/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.1 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.1/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/index.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/texindex.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/texindex.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/download.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/download.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/dev-manual/formatting.rst 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-I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2024/major/tools.rst 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp -[ 8%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2023/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2023/major/deprecated-functionality.rst @@ -335960,32 +335193,39 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2022/2022.2.rst 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-I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/2018.1.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2018/major/highlights.rst 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/ring-imp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/ring-imp.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/distm.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/distm.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/bonded-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/force-field.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst cd 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/analysis.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/using-groups.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/using-groups.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/looking-at-trajectory.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/looking-at-trajectory.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/general-properties.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/general-properties.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/radial-distribution-function.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radial-distribution-function.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/correlation-function.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/correlation-function.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/curve-fitting.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/curve-fitting.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/mean-square-displacement.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/mean-square-displacement.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp +[ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/bond-angle-dihedral.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/bond-angle-dihedral.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/radius-of-gyration.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radius-of-gyration.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/rmsd.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/rmsd.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/covariance-analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/covariance-analysis.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +[ 8%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/dihedral-pca.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/dihedral-pca.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/hydrogen-bonds.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/protein-related.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/protein-related.rst @@ -336198,6 +335508,7 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserCallback.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf @@ -336207,6 +335518,7 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf @@ -336217,10 +335529,11 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-morse.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-morse.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserDLL.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-rbs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-rbs.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf @@ -336230,6 +335543,7 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vsite-4fdn.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-pmfs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-pmfs.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserError.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-sampleweights.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-sampleweights.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-traj.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-traj.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf @@ -336238,6 +335552,7 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserInt.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/lambda-values.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/lambda-values.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pulldirrel.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pulldirrel.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pull.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pull.pdf @@ -336251,17 +335566,30 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf +[ 10%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserTokenReader.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 35%] Built target sphinx-input-rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT 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/build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,--dependency-file=CMakeFiles/muparser.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 37%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend @@ -336273,29 +335601,32 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 38%] Built target options +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include 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CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment 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/build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/domdechelper.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/forceelement.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 38%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 41%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/propagator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp @@ -337110,16 +336438,16 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -MF CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrun/tpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/handlerestart.cpp -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 494 | t_nrnb* nrnb) - | ^ cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 494 | t_nrnb* nrnb) + | ^ cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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-fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external 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-MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.1/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.1/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/confio.cpp @@ -337189,26 +336517,26 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 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-I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp @@ -337271,9 +336599,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -372870,7 +372198,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (830 pages, 13339896 bytes). +Output written on gromacs.pdf (830 pages, 13339895 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -377630,161 +376958,161 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Nothing to be done for 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'/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build 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/build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory 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&& /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -[ 10%] Built target tng_io_zlib -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 10%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +[ 5%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 11%] Built target muparser +[ 7%] Built target tng_io_zlib +[ 8%] Built target tng_io_obj +[ 8%] Built target lmfit_objlib +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -[ 11%] Built target linearalgebra -[ 14%] Built target colvars_objlib -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -[ 16%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 8%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 10%] Built target thread_mpi +[ 10%] Built target linearalgebra +[ 10%] Built target release-version-info +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +[ 11%] Built target muparser +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 13%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 13%] Built target mdrun_objlib +[ 13%] Built target gmx_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 13%] Built target energyanalysis +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 16%] Built target gmx_objlib -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 16%] Built target colvars_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target sphinx-input-rst make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target energyanalysis -[ 41%] Built target mdrun_objlib +[ 41%] Built target sphinx-input-rst [ 41%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -377810,22 +377138,22 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[100%] Built target gmx [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -377862,9 +377190,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -377885,204 +377213,204 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/webpage.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make 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CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options 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-/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -[ 7%] Built target thread_mpi -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -[ 8%] Built target tng_io_obj -[ 8%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -[ 10%] Built target tng_io_zlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +[ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 5%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 7%] Built target tng_io_obj +[ 8%] Built target tng_io_zlib +[ 10%] Built target thread_mpi +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -[ 11%] Built target muparser -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +[ 10%] Built target lmfit_objlib +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 11%] Built target linearalgebra -[ 14%] Built target colvars_objlib -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 39%] Built target sphinx-input-rst -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target options +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -[ 41%] Built target energyanalysis +[ 11%] Built target muparser make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 11%] Built target release-version-info +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 14%] Built target colvars_objlib +[ 14%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 16%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 16%] Built target gmx_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target gmx_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 16%] Built target energyanalysis +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 16%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 41%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target mdrun_objlib +[ 41%] Built target doxygen-source-timestamp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version [ 41%] Built target pulling -[ 41%] Built target doxygen-source-timestamp /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 41%] Built target doxygen-version +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target doxygen-version -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs [ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake [ 42%] Built target modularsimulator -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. @@ -378100,24 +377428,24 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 98%] Built target gmx [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -[ 98%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378168,9 +377496,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -378423,20 +377751,20 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 98%] Built target doxygen-xml /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.1/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.1 -B /build/reproducible-path/gromacs-2025.1/build/documentation -o /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... /build/reproducible-path/gromacs-2025.1/docs/doxygen/doxygenxml.py:35: SyntaxWarning: invalid escape sequence '\l' @@ -378461,23 +377789,23 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake -warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: @@ -383071,139 +382399,139 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 0%] Built target scanner -[ 0%] Built target release-version-info -[ 0%] Built target internal_rpc_xdr -[ 2%] Built target thread_mpi -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -[ 4%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -[ 4%] Built target lmfit_objlib -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 8%] Built target colvars_objlib -[ 8%] Built target linearalgebra -[ 10%] Built target options -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 0%] Built target lmfit_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target tng_io_obj +[ 2%] Built target internal_rpc_xdr +[ 4%] Built target thread_mpi +[ 4%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target linearalgebra +[ 4%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 10%] Built target energyanalysis +[ 6%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 10%] Built target mdrun_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 8%] Built target options +[ 8%] Built target release-version-info +[ 8%] Built target mdrun_objlib +[ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 13%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 13%] Built target taskassignment [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383215,42 +382543,42 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 97%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [100%] Built target nblib -[100%] Built target gmx /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383260,40 +382588,40 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[100%] Built target gmxapi_extension_resources -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[100%] Built target _gmxapi +[100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend -[100%] Built target argon-forces-integration make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -[100%] Built target gmxapi_extension_ensemblepotential make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[100%] Built target _gmxapi +[100%] Built target gmxapi_extension_ensemblepotential [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383950,125 +383278,125 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target scanner -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target release-version-info -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -[ 0%] Built target thread_mpi -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -[ 0%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target lmfit_objlib +[ 0%] Built target gmx_objlib [ 0%] Built target linearalgebra -[ 0%] Built target options -[ 4%] Built target colvars_objlib -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 4%] Built target energyanalysis -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target thread_mpi +[ 0%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 4%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 0%] Built target mdrun_objlib +[ 0%] Built target release-version-info +[ 0%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target energyanalysis make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 4%] Built target gmx_objlib +[ 4%] Built target colvars_objlib [ 4%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -384077,12 +383405,12 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 4%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 4%] Built target taskassignment [ 6%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' @@ -384094,48 +383422,48 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -[100%] Built target gmx -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' @@ -384784,139 +384112,139 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic 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'/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options 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CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic 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src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 0%] Built target scanner -[ 0%] Built target internal_rpc_xdr -[ 2%] Built target release-version-info -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -[ 6%] Built target thread_mpi -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -[ 8%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd 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Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 8%] Built target lmfit_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 4%] Built target thread_mpi /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 4%] Built target linearalgebra +[ 4%] Built target internal_rpc_xdr make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 12%] Built target colvars_objlib -[ 12%] Built target linearalgebra -[ 12%] Built target options /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +[ 4%] Built target scanner +[ 6%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 12%] Built target energyanalysis +[ 6%] Built target lmfit_objlib +[ 8%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 8%] Built target options +[ 8%] Built target energyanalysis +[ 8%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 12%] Built target mdrun_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 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gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 14%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 16%] Built target taskassignment [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -384928,53 +384256,53 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/share/template /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/share/template /build/reproducible-path/gromacs-2025.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/share/template /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/share/template /build/reproducible-path/gromacs-2025.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic 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'/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make 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target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[100%] Built target gmxapi /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -385731,126 +385059,126 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra 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'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options 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CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target scanner -[ 0%] Built target release-version-info -[ 0%] Built target internal_rpc_xdr -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -[ 4%] Built target thread_mpi -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -[ 6%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp 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/build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 6%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 10%] Built target colvars_objlib -[ 10%] Built target options -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 10%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 10%] Built target energyanalysis -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 10%] Built target mdrun_objlib +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 0%] Built target release-version-info +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target tng_io_obj +[ 6%] Built target thread_mpi +[ 6%] Built target scanner +[ 6%] Built target linearalgebra +[ 6%] Built target internal_rpc_xdr make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 6%] Built target mdrun_objlib +[ 6%] Built target gmx_objlib +[ 6%] Built target lmfit_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 6%] Built target options +[ 6%] Built target energyanalysis +[ 10%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 10%] Built target gmx_objlib [ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -385876,49 +385204,49 @@ [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -[100%] Built target gmx /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -386584,7 +385912,7 @@ Now scanning "/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc", found 24749 files. Now have 24749 files in total. Removed 0 files due to nonunique device and inode. -Total size is 413940139 bytes or 395 MiB +Total size is 413941899 bytes or 395 MiB Removed 8194 files due to unique sizes from list. 16555 files left. Now eliminating candidates based on first bytes: removed 3528 files from list. 13027 files left. Now eliminating candidates based on last bytes: removed 1806 files from list. 11221 files left. @@ -395442,18 +394770,18 @@ diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.1-1_arm64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.1-1_arm64.deb'. -dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.1-1_arm64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2025.1-1_arm64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.1-1_arm64.deb'. -dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.1-1_arm64.deb'. dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.1-1_arm64.deb'. dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.1-1_arm64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.1-1_arm64.deb'. +dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.1-1_arm64.deb'. +dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.1-1_arm64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.1-1_arm64.deb'. +dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.1-1_arm64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.1-1_arm64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.1-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -395461,12 +394789,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/4185904/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3107206 and its subdirectories -I: Current time: Sat Mar 15 09:42:30 -12 2025 -I: pbuilder-time-stamp: 1742074950 +I: removing directory /srv/workspace/pbuilder/4185904 and its subdirectories +I: Current time: Sat Apr 18 19:17:35 +14 2026 +I: pbuilder-time-stamp: 1776489455